3496 lines
224 KiB
Plaintext
3496 lines
224 KiB
Plaintext
Entering Gaussian System, Link 0=g09
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Input=OH.inp
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Output=OH.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42959/Gau-133007.inp" -scrdir="/mnt/beegfs/tmpdir/42959/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 133008.
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Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
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Gaussian, Inc. All Rights Reserved.
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This is part of the Gaussian(R) 09 program. It is based on
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the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
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the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
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the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
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the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
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the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
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the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
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the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
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University), and the Gaussian 82(TM) system (copyright 1983,
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Carnegie Mellon University). Gaussian is a federally registered
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trademark of Gaussian, Inc.
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This software contains proprietary and confidential information,
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including trade secrets, belonging to Gaussian, Inc.
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This software is provided under written license and may be
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used, copied, transmitted, or stored only in accord with that
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written license.
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The following legend is applicable only to US Government
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contracts under FAR:
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RESTRICTED RIGHTS LEGEND
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Use, reproduction and disclosure by the US Government is
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subject to restrictions as set forth in subparagraphs (a)
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and (c) of the Commercial Computer Software - Restricted
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Rights clause in FAR 52.227-19.
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Gaussian, Inc.
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340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
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---------------------------------------------------------------
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Warning -- This program may not be used in any manner that
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competes with the business of Gaussian, Inc. or will provide
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assistance to any competitor of Gaussian, Inc. The licensee
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of this program is prohibited from giving any competitor of
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Gaussian, Inc. access to this program. By using this program,
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the user acknowledges that Gaussian, Inc. is engaged in the
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business of creating and licensing software in the field of
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computational chemistry and represents and warrants to the
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licensee that it is not a competitor of Gaussian, Inc. and that
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it will not use this program in any manner prohibited above.
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---------------------------------------------------------------
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Cite this work as:
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Gaussian 09, Revision D.01,
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M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
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M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
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G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
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A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
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M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
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Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
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J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
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K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
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K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
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M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
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V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
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O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
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R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
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P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
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O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
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and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
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******************************************
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Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
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5-Apr-2019
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******************************************
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%nproc=24
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Will use up to 24 processors via shared memory.
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%mem=100GB
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-----------------------------------------
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#p ROCCSD(T) aug-cc-pVTZ pop=full gfprint
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-----------------------------------------
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1/38=1/1;
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2/12=2,17=6,18=5,40=1/2;
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3/5=16,6=1,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
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4//1;
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5/5=2,38=5/2;
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8/5=-1,6=4,9=120000,10=1/1,4;
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9/5=7,14=2/13;
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6/7=3/1;
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99/5=1,9=1/99;
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Leave Link 1 at Fri Apr 5 09:03:10 2019, MaxMem= 13421772800 cpu: 1.5
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
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--
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G2
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--
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Symbolic Z-matrix:
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Charge = 0 Multiplicity = 2
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O
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H 1 ROH
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Variables:
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ROH 0.97613
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NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0
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NMic= 0 NMicF= 0.
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Isotopes and Nuclear Properties:
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(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
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in nuclear magnetons)
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Atom 1 2
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IAtWgt= 16 1
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AtmWgt= 15.9949146 1.0078250
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NucSpn= 0 1
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AtZEff= 0.0000000 0.0000000
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NQMom= 0.0000000 0.0000000
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NMagM= 0.0000000 2.7928460
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AtZNuc= 8.0000000 1.0000000
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Leave Link 101 at Fri Apr 5 09:03:11 2019, MaxMem= 13421772800 cpu: 1.3
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
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Input orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 8 0 0.000000 0.000000 0.000000
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2 1 0 0.000000 0.000000 0.976133
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---------------------------------------------------------------------
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Stoichiometry HO(2)
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Framework group C*V[C*(HO)]
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Deg. of freedom 1
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Full point group C*V NOp 4
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Largest Abelian subgroup C2V NOp 4
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Largest concise Abelian subgroup C1 NOp 1
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Standard orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 8 0 0.000000 0.000000 0.108459
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2 1 0 0.000000 0.000000 -0.867674
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---------------------------------------------------------------------
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Rotational constants (GHZ): 0.0000000 559.4364579 559.4364579
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Leave Link 202 at Fri Apr 5 09:03:11 2019, MaxMem= 13421772800 cpu: 0.2
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
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Standard basis: Aug-CC-pVTZ (5D, 7F)
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Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
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Ernie: 3 primitive shells out of 41 were deleted.
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AO basis set (Overlap normalization):
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Atom O1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.204958291676
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0.1533000000D+05 0.5198089434D-03
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0.2299000000D+04 0.4020256215D-02
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0.5224000000D+03 0.2071282673D-01
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0.1473000000D+03 0.8101055358D-01
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0.4755000000D+02 0.2359629851D+00
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0.1676000000D+02 0.4426534455D+00
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0.6207000000D+01 0.3570644227D+00
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Atom O1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 0.204958291676
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0.5224000000D+03 -0.4421150084D-04
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0.1473000000D+03 -0.1225910413D-02
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0.4755000000D+02 -0.1055177248D-01
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0.1676000000D+02 -0.6744526326D-01
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0.6207000000D+01 -0.1711986073D+00
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0.6882000000D+00 0.1073298561D+01
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Atom O1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.204958291676
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0.1752000000D+01 0.1000000000D+01
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Atom O1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.204958291676
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0.2384000000D+00 0.1000000000D+01
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Atom O1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.204958291676
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0.7376000000D-01 0.1000000000D+01
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Atom O1 Shell 6 P 3 bf 6 - 8 0.000000000000 0.000000000000 0.204958291676
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0.3446000000D+02 0.4116348957D-01
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0.7749000000D+01 0.2577628359D+00
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0.2280000000D+01 0.8024192744D+00
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Atom O1 Shell 7 P 1 bf 9 - 11 0.000000000000 0.000000000000 0.204958291676
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0.7156000000D+00 0.1000000000D+01
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Atom O1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.204958291676
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0.2140000000D+00 0.1000000000D+01
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Atom O1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.204958291676
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0.5974000000D-01 0.1000000000D+01
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Atom O1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.204958291676
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0.2314000000D+01 0.1000000000D+01
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Atom O1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.204958291676
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0.6450000000D+00 0.1000000000D+01
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Atom O1 Shell 12 D 1 bf 28 - 32 0.000000000000 0.000000000000 0.204958291676
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0.2140000000D+00 0.1000000000D+01
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Atom O1 Shell 13 F 1 bf 33 - 39 0.000000000000 0.000000000000 0.204958291676
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0.1428000000D+01 0.1000000000D+01
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Atom O1 Shell 14 F 1 bf 40 - 46 0.000000000000 0.000000000000 0.204958291676
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0.5000000000D+00 0.1000000000D+01
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Atom H2 Shell 15 S 3 bf 47 - 47 0.000000000000 0.000000000000 -1.639666333411
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0.3387000000D+02 0.2549486323D-01
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0.5095000000D+01 0.1903627659D+00
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0.1159000000D+01 0.8521620222D+00
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Atom H2 Shell 16 S 1 bf 48 - 48 0.000000000000 0.000000000000 -1.639666333411
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0.3258000000D+00 0.1000000000D+01
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Atom H2 Shell 17 S 1 bf 49 - 49 0.000000000000 0.000000000000 -1.639666333411
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0.1027000000D+00 0.1000000000D+01
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Atom H2 Shell 18 S 1 bf 50 - 50 0.000000000000 0.000000000000 -1.639666333411
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0.2526000000D-01 0.1000000000D+01
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Atom H2 Shell 19 P 1 bf 51 - 53 0.000000000000 0.000000000000 -1.639666333411
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0.1407000000D+01 0.1000000000D+01
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Atom H2 Shell 20 P 1 bf 54 - 56 0.000000000000 0.000000000000 -1.639666333411
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0.3880000000D+00 0.1000000000D+01
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Atom H2 Shell 21 P 1 bf 57 - 59 0.000000000000 0.000000000000 -1.639666333411
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0.1020000000D+00 0.1000000000D+01
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Atom H2 Shell 22 D 1 bf 60 - 64 0.000000000000 0.000000000000 -1.639666333411
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0.1057000000D+01 0.1000000000D+01
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Atom H2 Shell 23 D 1 bf 65 - 69 0.000000000000 0.000000000000 -1.639666333411
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0.2470000000D+00 0.1000000000D+01
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There are 37 symmetry adapted cartesian basis functions of A1 symmetry.
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There are 7 symmetry adapted cartesian basis functions of A2 symmetry.
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There are 18 symmetry adapted cartesian basis functions of B1 symmetry.
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There are 18 symmetry adapted cartesian basis functions of B2 symmetry.
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There are 30 symmetry adapted basis functions of A1 symmetry.
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There are 7 symmetry adapted basis functions of A2 symmetry.
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There are 16 symmetry adapted basis functions of B1 symmetry.
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There are 16 symmetry adapted basis functions of B2 symmetry.
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69 basis functions, 99 primitive gaussians, 80 cartesian basis functions
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5 alpha electrons 4 beta electrons
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nuclear repulsion energy 4.3369257307 Hartrees.
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IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
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ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
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IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
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NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
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Integral buffers will be 131072 words long.
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Raffenetti 2 integral format.
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Two-electron integral symmetry is turned on.
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Leave Link 301 at Fri Apr 5 09:03:11 2019, MaxMem= 13421772800 cpu: 0.9
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
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NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
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NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
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One-electron integrals computed using PRISM.
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NBasis= 69 RedAO= T EigKep= 1.02D-03 NBF= 30 7 16 16
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NBsUse= 69 1.00D-06 EigRej= -1.00D+00 NBFU= 30 7 16 16
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Leave Link 302 at Fri Apr 5 09:03:11 2019, MaxMem= 13421772800 cpu: 3.9
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
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DipDrv: MaxL=1.
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Leave Link 303 at Fri Apr 5 09:03:11 2019, MaxMem= 13421772800 cpu: 0.6
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
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Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
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HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
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ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
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FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
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NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
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wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
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NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
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Petite list used in FoFCou.
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Harris En= -75.3693902100686
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JPrj=0 DoOrth=F DoCkMO=F.
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Initial guess orbital symmetries:
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Occupied (SG) (SG) (SG) (PI) (PI)
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Virtual (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA)
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(DLTA) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (DLTA)
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(DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PHI)
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(PHI) (DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA) (SG)
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(SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (PI)
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(PI) (SG) (SG) (PI) (PI) (SG) (PHI) (PHI) (DLTA)
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(DLTA) (DLTA) (DLTA) (PI) (PI) (PI) (PI) (SG)
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(SG) (SG)
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Leave Link 401 at Fri Apr 5 09:03:11 2019, MaxMem= 13421772800 cpu: 4.3
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
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Restricted open shell SCF:
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Using DIIS extrapolation, IDIIS= 1040.
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Integral symmetry usage will be decided dynamically.
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Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=4925458.
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IVT= 40327 IEndB= 40327 NGot= 13421772800 MDV= 13420219505
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LenX= 13420219505 LenY= 13420212664
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Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
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Requested convergence on MAX density matrix=1.00D-06.
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Requested convergence on energy=1.00D-06.
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No special actions if energy rises.
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FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
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NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
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wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
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NMat0= 1 NMatS0= 2415 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
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Petite list used in FoFCou.
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Cycle 1 Pass 1 IDiag 1:
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E= -75.3940632211622
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DIIS: error= 3.70D-02 at cycle 1 NSaved= 1.
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NSaved= 1 IEnMin= 1 EnMin= -75.3940632211622 IErMin= 1 ErrMin= 3.70D-02
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ErrMax= 3.70D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.75D-02 BMatP= 9.75D-02
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IDIUse=3 WtCom= 6.30D-01 WtEn= 3.70D-01
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Coeff-Com: 0.100D+01
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Coeff-En: 0.100D+01
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Coeff: 0.100D+01
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Gap= 0.205 Goal= None Shift= 0.000
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GapD= 0.205 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
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Damping current iteration by 5.00D-01
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RMSDP=1.45D-03 MaxDP=2.63D-02 OVMax= 5.40D-02
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Cycle 2 Pass 1 IDiag 1:
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E= -75.4050925047970 Delta-E= -0.011029283635 Rises=F Damp=T
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DIIS: error= 2.19D-02 at cycle 2 NSaved= 2.
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NSaved= 2 IEnMin= 2 EnMin= -75.4050925047970 IErMin= 2 ErrMin= 2.19D-02
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ErrMax= 2.19D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.39D-02 BMatP= 9.75D-02
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IDIUse=3 WtCom= 7.81D-01 WtEn= 2.19D-01
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Coeff-Com: -0.786D+00 0.179D+01
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Coeff-En: 0.000D+00 0.100D+01
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Coeff: -0.614D+00 0.161D+01
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Gap= 0.206 Goal= None Shift= 0.000
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RMSDP=9.55D-04 MaxDP=2.45D-02 DE=-1.10D-02 OVMax= 3.91D-02
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Cycle 3 Pass 1 IDiag 1:
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E= -75.4158786771027 Delta-E= -0.010786172306 Rises=F Damp=F
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DIIS: error= 3.76D-03 at cycle 3 NSaved= 3.
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NSaved= 3 IEnMin= 3 EnMin= -75.4158786771027 IErMin= 3 ErrMin= 3.76D-03
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ErrMax= 3.76D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.34D-04 BMatP= 2.39D-02
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IDIUse=3 WtCom= 9.62D-01 WtEn= 3.76D-02
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Coeff-Com: -0.235D+00 0.418D+00 0.817D+00
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Coeff-En: 0.000D+00 0.000D+00 0.100D+01
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Coeff: -0.226D+00 0.402D+00 0.824D+00
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Gap= 0.194 Goal= None Shift= 0.000
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RMSDP=3.50D-04 MaxDP=1.19D-02 DE=-1.08D-02 OVMax= 1.43D-02
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Cycle 4 Pass 1 IDiag 1:
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E= -75.4163656207634 Delta-E= -0.000486943661 Rises=F Damp=F
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DIIS: error= 5.25D-04 at cycle 4 NSaved= 4.
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NSaved= 4 IEnMin= 4 EnMin= -75.4163656207634 IErMin= 4 ErrMin= 5.25D-04
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ErrMax= 5.25D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-05 BMatP= 7.34D-04
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IDIUse=3 WtCom= 9.95D-01 WtEn= 5.25D-03
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Coeff-Com: -0.673D-02 0.674D-02 0.421D-01 0.958D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.670D-02 0.671D-02 0.419D-01 0.958D+00
|
|
Gap= 0.194 Goal= None Shift= 0.000
|
|
RMSDP=1.58D-04 MaxDP=5.56D-03 DE=-4.87D-04 OVMax= 4.29D-03
|
|
|
|
Cycle 5 Pass 1 IDiag 1:
|
|
E= -75.4163785783472 Delta-E= -0.000012957584 Rises=F Damp=F
|
|
DIIS: error= 2.56D-04 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -75.4163785783472 IErMin= 5 ErrMin= 2.56D-04
|
|
ErrMax= 2.56D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-06 BMatP= 1.07D-05
|
|
IDIUse=3 WtCom= 9.97D-01 WtEn= 2.56D-03
|
|
Coeff-Com: 0.269D-01-0.493D-01-0.868D-01 0.192D+00 0.917D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.268D-01-0.492D-01-0.866D-01 0.191D+00 0.918D+00
|
|
Gap= 0.194 Goal= None Shift= 0.000
|
|
RMSDP=7.40D-05 MaxDP=2.44D-03 DE=-1.30D-05 OVMax= 2.08D-03
|
|
|
|
Cycle 6 Pass 1 IDiag 1:
|
|
E= -75.4163818011768 Delta-E= -0.000003222830 Rises=F Damp=F
|
|
DIIS: error= 6.38D-05 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -75.4163818011768 IErMin= 6 ErrMin= 6.38D-05
|
|
ErrMax= 6.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-07 BMatP= 1.99D-06
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.376D-02-0.662D-02-0.939D-02-0.357D-01 0.167D+00 0.881D+00
|
|
Coeff: 0.376D-02-0.662D-02-0.939D-02-0.357D-01 0.167D+00 0.881D+00
|
|
Gap= 0.194 Goal= None Shift= 0.000
|
|
RMSDP=1.63D-05 MaxDP=6.09D-04 DE=-3.22D-06 OVMax= 7.00D-04
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
E= -75.4163821425558 Delta-E= -0.000000341379 Rises=F Damp=F
|
|
DIIS: error= 3.21D-05 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -75.4163821425558 IErMin= 7 ErrMin= 3.21D-05
|
|
ErrMax= 3.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.41D-08 BMatP= 2.15D-07
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.942D-03-0.164D-02-0.769D-04-0.161D-01-0.458D-01 0.124D+00
|
|
Coeff-Com: 0.939D+00
|
|
Coeff: 0.942D-03-0.164D-02-0.769D-04-0.161D-01-0.458D-01 0.124D+00
|
|
Coeff: 0.939D+00
|
|
Gap= 0.194 Goal= None Shift= 0.000
|
|
RMSDP=4.24D-06 MaxDP=1.41D-04 DE=-3.41D-07 OVMax= 2.79D-04
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
E= -75.4163821971897 Delta-E= -0.000000054634 Rises=F Damp=F
|
|
DIIS: error= 1.39D-05 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -75.4163821971897 IErMin= 8 ErrMin= 1.39D-05
|
|
ErrMax= 1.39D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.15D-09 BMatP= 3.41D-08
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.236D-03 0.411D-03 0.805D-03 0.301D-02-0.335D-01-0.116D+00
|
|
Coeff-Com: 0.249D+00 0.896D+00
|
|
Coeff: -0.236D-03 0.411D-03 0.805D-03 0.301D-02-0.335D-01-0.116D+00
|
|
Coeff: 0.249D+00 0.896D+00
|
|
Gap= 0.194 Goal= None Shift= 0.000
|
|
RMSDP=1.92D-06 MaxDP=7.06D-05 DE=-5.46D-08 OVMax= 9.87D-05
|
|
|
|
Cycle 9 Pass 1 IDiag 1:
|
|
E= -75.4163822062008 Delta-E= -0.000000009011 Rises=F Damp=F
|
|
DIIS: error= 1.73D-06 at cycle 9 NSaved= 9.
|
|
NSaved= 9 IEnMin= 9 EnMin= -75.4163822062008 IErMin= 9 ErrMin= 1.73D-06
|
|
ErrMax= 1.73D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-10 BMatP= 5.15D-09
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.995D-04 0.185D-03 0.358D-04 0.295D-03 0.322D-02-0.782D-03
|
|
Coeff-Com: -0.635D-01-0.260D-01 0.109D+01
|
|
Coeff: -0.995D-04 0.185D-03 0.358D-04 0.295D-03 0.322D-02-0.782D-03
|
|
Coeff: -0.635D-01-0.260D-01 0.109D+01
|
|
Gap= 0.194 Goal= None Shift= 0.000
|
|
RMSDP=2.50D-07 MaxDP=8.91D-06 DE=-9.01D-09 OVMax= 7.93D-06
|
|
|
|
Cycle 10 Pass 1 IDiag 1:
|
|
E= -75.4163822064158 Delta-E= -0.000000000215 Rises=F Damp=F
|
|
DIIS: error= 3.77D-07 at cycle 10 NSaved= 10.
|
|
NSaved=10 IEnMin=10 EnMin= -75.4163822064158 IErMin=10 ErrMin= 3.77D-07
|
|
ErrMax= 3.77D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.04D-12 BMatP= 1.23D-10
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.287D-04 0.542D-04 0.564D-04-0.452D-03 0.583D-03 0.668D-02
|
|
Coeff-Com: -0.846D-02-0.345D-01-0.727D-01 0.111D+01
|
|
Coeff: -0.287D-04 0.542D-04 0.564D-04-0.452D-03 0.583D-03 0.668D-02
|
|
Coeff: -0.846D-02-0.345D-01-0.727D-01 0.111D+01
|
|
Gap= 0.194 Goal= None Shift= 0.000
|
|
RMSDP=3.82D-08 MaxDP=6.70D-07 DE=-2.15D-10 OVMax= 1.54D-06
|
|
|
|
Cycle 11 Pass 1 IDiag 1:
|
|
E= -75.4163822064252 Delta-E= -0.000000000009 Rises=F Damp=F
|
|
DIIS: error= 1.14D-07 at cycle 11 NSaved= 11.
|
|
NSaved=11 IEnMin=11 EnMin= -75.4163822064252 IErMin=11 ErrMin= 1.14D-07
|
|
ErrMax= 1.14D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.92D-13 BMatP= 6.04D-12
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.112D-05 0.194D-05 0.720D-05-0.213D-04-0.196D-03-0.974D-04
|
|
Coeff-Com: 0.197D-02 0.621D-02-0.256D-01-0.173D+00 0.119D+01
|
|
Coeff: -0.112D-05 0.194D-05 0.720D-05-0.213D-04-0.196D-03-0.974D-04
|
|
Coeff: 0.197D-02 0.621D-02-0.256D-01-0.173D+00 0.119D+01
|
|
Gap= 0.194 Goal= None Shift= 0.000
|
|
RMSDP=1.01D-08 MaxDP=2.57D-07 DE=-9.35D-12 OVMax= 4.29D-07
|
|
|
|
Cycle 12 Pass 1 IDiag 1:
|
|
E= -75.4163822064256 Delta-E= 0.000000000000 Rises=F Damp=F
|
|
DIIS: error= 6.61D-09 at cycle 12 NSaved= 12.
|
|
NSaved=12 IEnMin=12 EnMin= -75.4163822064256 IErMin=12 ErrMin= 6.61D-09
|
|
ErrMax= 6.61D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-15 BMatP= 2.92D-13
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.110D-06 0.183D-06-0.316D-06 0.368D-05-0.288D-05-0.669D-04
|
|
Coeff-Com: -0.220D-04 0.215D-03 0.263D-02-0.348D-02-0.768D-01 0.108D+01
|
|
Coeff: -0.110D-06 0.183D-06-0.316D-06 0.368D-05-0.288D-05-0.669D-04
|
|
Coeff: -0.220D-04 0.215D-03 0.263D-02-0.348D-02-0.768D-01 0.108D+01
|
|
Gap= 0.194 Goal= None Shift= 0.000
|
|
RMSDP=8.19D-10 MaxDP=2.57D-08 DE=-3.98D-13 OVMax= 2.24D-08
|
|
|
|
SCF Done: E(ROHF) = -75.4163822064 A.U. after 12 cycles
|
|
NFock= 12 Conv=0.82D-09 -V/T= 2.0011
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 7.533339705903D+01 PE=-1.879402955153D+02 EE= 3.285359051916D+01
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 0.7500, after 0.7500
|
|
Leave Link 502 at Fri Apr 5 09:03:12 2019, MaxMem= 13421772800 cpu: 15.6
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
|
Windowed orbitals will be sorted by symmetry type.
|
|
GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1
|
|
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
|
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
|
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
|
|
ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
|
|
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
|
Largest valence mixing into a core orbital is 1.07D-04
|
|
Largest core mixing into a valence orbital is 1.50D-05
|
|
Largest valence mixing into a core orbital is 1.25D-04
|
|
Largest core mixing into a valence orbital is 3.04D-05
|
|
Range of M.O.s used for correlation: 2 69
|
|
NBasis= 69 NAE= 5 NBE= 4 NFC= 1 NFV= 0
|
|
NROrb= 68 NOA= 4 NOB= 3 NVA= 64 NVB= 65
|
|
|
|
**** Warning!!: The largest alpha MO coefficient is 0.13407040D+02
|
|
|
|
|
|
**** Warning!!: The largest beta MO coefficient is 0.13516450D+02
|
|
|
|
Singles contribution to E2= -0.3367241213D-02
|
|
Leave Link 801 at Fri Apr 5 09:03:12 2019, MaxMem= 13421772800 cpu: 7.1
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
|
Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2.
|
|
Semi-Direct transformation.
|
|
ModeAB= 2 MOrb= 4 LenV= 13421462418
|
|
LASXX= 152996 LTotXX= 152996 LenRXX= 152996
|
|
LTotAB= 162102 MaxLAS= 881280 LenRXY= 881280
|
|
NonZer= 931872 LenScr= 1966080 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 3000356
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
|
DoSDTr: NPSUse= 24
|
|
JobTyp=1 Pass 1: I= 1 to 4.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
ModeAB= 2 MOrb= 3 LenV= 13421462418
|
|
LASXX= 116724 LTotXX= 116724 LenRXX= 660960
|
|
LTotAB= 109558 MaxLAS= 660960 LenRXY= 109558
|
|
NonZer= 698904 LenScr= 1441792 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 2212310
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
|
DoSDTr: NPSUse= 24
|
|
JobTyp=2 Pass 1: I= 1 to 3.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
Spin components of T(2) and E(2):
|
|
alpha-alpha T2 = 0.7514428459D-02 E2= -0.3283895298D-01
|
|
alpha-beta T2 = 0.3512705050D-01 E2= -0.1587222865D+00
|
|
beta-beta T2 = 0.3693273062D-02 E2= -0.1535475915D-01
|
|
ANorm= 0.1023500229D+01
|
|
E2 = -0.2102832398D+00 EUMP2 = -0.75626665446225D+02
|
|
(S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00
|
|
E(PUHF)= -0.75416382206D+02 E(PMP2)= -0.75626665446D+02
|
|
Leave Link 804 at Fri Apr 5 09:03:13 2019, MaxMem= 13421772800 cpu: 18.0
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
|
CIDS: MDV= 13421772800.
|
|
Frozen-core window: NFC= 1 NFV= 0.
|
|
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
|
|
Using original routines for 1st iteration, S=T.
|
|
Using DD4UQ or CC4UQ for 2nd and later iterations.
|
|
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=4865973.
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
|
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
|
|
NMat0= 1 NMatS0= 2415 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
CCSD(T)
|
|
=======
|
|
Iterations= 50 Convergence= 0.100D-06
|
|
Iteration Nr. 1
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
MP4(R+Q)= 0.14835502D-01
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 2.1604701D-02 conv= 1.00D-05.
|
|
RLE energy= -0.2069649488
|
|
E3= -0.11478208D-01 EROMP3= -0.75638143654D+02
|
|
E4(SDQ)= -0.11843546D-02 ROMP4(SDQ)= -0.75639328008D+02
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.20691021 E(Corr)= -75.623292415
|
|
NORM(A)= 0.10225417D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
Norm of the A-vectors is 1.2014695D-01 conv= 1.00D-05.
|
|
RLE energy= -0.2092255371
|
|
DE(Corr)= -0.21817520 E(CORR)= -75.634557410 Delta=-1.13D-02
|
|
NORM(A)= 0.10230851D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
Norm of the A-vectors is 1.0205663D-01 conv= 1.00D-05.
|
|
RLE energy= -0.2135373381
|
|
DE(Corr)= -0.21892219 E(CORR)= -75.635304399 Delta=-7.47D-04
|
|
NORM(A)= 0.10244584D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
Norm of the A-vectors is 7.4370424D-02 conv= 1.00D-05.
|
|
RLE energy= -0.2306022147
|
|
DE(Corr)= -0.22009396 E(CORR)= -75.636476166 Delta=-1.17D-03
|
|
NORM(A)= 0.10323042D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
Norm of the A-vectors is 5.6456746D-02 conv= 1.00D-05.
|
|
RLE energy= -0.2223554289
|
|
DE(Corr)= -0.22544633 E(CORR)= -75.641828539 Delta=-5.35D-03
|
|
NORM(A)= 0.10281925D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
Norm of the A-vectors is 7.1398119D-03 conv= 1.00D-05.
|
|
RLE energy= -0.2231949332
|
|
DE(Corr)= -0.22291537 E(CORR)= -75.639297579 Delta= 2.53D-03
|
|
NORM(A)= 0.10286330D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
Norm of the A-vectors is 8.5709622D-04 conv= 1.00D-05.
|
|
RLE energy= -0.2231857997
|
|
DE(Corr)= -0.22318913 E(CORR)= -75.639571335 Delta=-2.74D-04
|
|
NORM(A)= 0.10286307D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
Norm of the A-vectors is 3.3247969D-04 conv= 1.00D-05.
|
|
RLE energy= -0.2231873955
|
|
DE(Corr)= -0.22318895 E(CORR)= -75.639571153 Delta= 1.82D-07
|
|
NORM(A)= 0.10286273D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
Norm of the A-vectors is 1.2729036D-04 conv= 1.00D-05.
|
|
RLE energy= -0.2231876486
|
|
DE(Corr)= -0.22318697 E(CORR)= -75.639569178 Delta= 1.98D-06
|
|
NORM(A)= 0.10286271D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
Norm of the A-vectors is 5.0436309D-05 conv= 1.00D-05.
|
|
RLE energy= -0.2231877050
|
|
DE(Corr)= -0.22318756 E(CORR)= -75.639569766 Delta=-5.89D-07
|
|
NORM(A)= 0.10286271D+01
|
|
Iteration Nr. 11
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
Norm of the A-vectors is 1.9066621D-05 conv= 1.00D-05.
|
|
RLE energy= -0.2231876596
|
|
DE(Corr)= -0.22318759 E(CORR)= -75.639569792 Delta=-2.56D-08
|
|
NORM(A)= 0.10286272D+01
|
|
Iteration Nr. 12
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
Norm of the A-vectors is 7.9214078D-06 conv= 1.00D-05.
|
|
RLE energy= -0.2231877285
|
|
DE(Corr)= -0.22318771 E(CORR)= -75.639569912 Delta=-1.20D-07
|
|
NORM(A)= 0.10286273D+01
|
|
Iteration Nr. 13
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
Norm of the A-vectors is 3.3854485D-06 conv= 1.00D-05.
|
|
RLE energy= -0.2231877226
|
|
DE(Corr)= -0.22318771 E(CORR)= -75.639569917 Delta=-4.95D-09
|
|
NORM(A)= 0.10286274D+01
|
|
CI/CC converged in 13 iterations to DelEn=-4.95D-09 Conv= 1.00D-07 ErrA1= 3.39D-06 Conv= 1.00D-05
|
|
Largest amplitude= 2.27D-02
|
|
Time for triples= 3156.20 seconds.
|
|
T4(CCSD)= -0.61560963D-02
|
|
T5(CCSD)= 0.17910744D-03
|
|
CCSD(T)= -0.75645546905D+02
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Fri Apr 5 09:05:41 2019, MaxMem= 13421772800 cpu: 3411.8
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
|
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
|
|
|
**********************************************************************
|
|
|
|
Population analysis using the SCF density.
|
|
|
|
**********************************************************************
|
|
|
|
Orbital symmetries:
|
|
Occupied (SG) (SG) (SG) (PI) (PI)
|
|
Virtual (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (?A)
|
|
(?A) (?A) (PI) (PI) (PI) (?B) (PI) (?B) (?B) (?B)
|
|
(PI) (SG) (PI) (PI) (PI) (SG) (?C) (PHI) (PHI)
|
|
(DLTA) (DLTA) (PI) (PI) (?C) (?C) (?C) (?C) (PI)
|
|
(PI) (SG) (DLTA) (DLTA) (PI) (PI) (PI) (PI) (SG)
|
|
(SG) (PI) (PI) (?D) (PHI) (PHI) (?D) (?D) (DLTA)
|
|
(DLTA) (PI) (PI) (PI) (PI) (SG) (SG) (SG)
|
|
Unable to determine electronic state: partially filled degenerate orbitals.
|
|
Alpha occ. eigenvalues -- -20.63955 -1.37752 -0.67985 -0.64678 -0.55669
|
|
Alpha virt. eigenvalues -- 0.02972 0.13654 0.15324 0.16251 0.18323
|
|
Alpha virt. eigenvalues -- 0.26181 0.26825 0.27445 0.42570 0.62740
|
|
Alpha virt. eigenvalues -- 0.63775 0.64613 0.71385 0.72715 0.85572
|
|
Alpha virt. eigenvalues -- 0.87328 0.88218 0.92845 0.93684 0.93780
|
|
Alpha virt. eigenvalues -- 0.98090 0.99814 1.00740 1.49245 1.51016
|
|
Alpha virt. eigenvalues -- 1.69832 2.02153 2.04297 2.04298 2.09878
|
|
Alpha virt. eigenvalues -- 2.10019 2.25130 2.28622 2.31781 2.31900
|
|
Alpha virt. eigenvalues -- 2.45257 2.48142 2.72874 2.76518 3.56691
|
|
Alpha virt. eigenvalues -- 4.01943 4.02348 4.02363 4.07648 4.29519
|
|
Alpha virt. eigenvalues -- 4.30713 4.62929 5.09397 5.23773 5.27549
|
|
Alpha virt. eigenvalues -- 6.13825 6.43384 6.43386 6.59292 6.59406
|
|
Alpha virt. eigenvalues -- 6.96901 6.97001 7.12204 7.16389 7.17059
|
|
Alpha virt. eigenvalues -- 7.22713 7.35360 7.67817 12.78959
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
O O O O O
|
|
Eigenvalues -- -20.63955 -1.37752 -0.67985 -0.64678 -0.55669
|
|
1 1 O 1S 0.97690 -0.20792 -0.06360 0.00000 0.00000
|
|
2 2S -0.00945 0.51293 0.17538 0.00000 0.00000
|
|
3 3S 0.04328 0.14337 0.05258 0.00000 0.00000
|
|
4 4S 0.00239 0.32791 0.26256 0.00000 0.00000
|
|
5 5S 0.00027 0.03055 0.04667 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.38042
|
|
7 6PY 0.00000 0.00000 0.00000 0.36637 0.00000
|
|
8 6PZ -0.00164 -0.04659 0.30187 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.49034
|
|
10 7PY 0.00000 0.00000 0.00000 0.46489 0.00000
|
|
11 7PZ 0.00175 -0.06457 0.36836 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.30820
|
|
13 8PY 0.00000 0.00000 0.00000 0.33761 0.00000
|
|
14 8PZ -0.00088 -0.02659 0.19217 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.01536
|
|
16 9PY 0.00000 0.00000 0.00000 0.03268 0.00000
|
|
17 9PZ -0.00028 -0.00459 0.00891 0.00000 0.00000
|
|
18 10D 0 0.00008 0.00454 -0.01028 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 -0.00518
|
|
20 10D-1 0.00000 0.00000 0.00000 -0.00494 0.00000
|
|
21 10D+2 -0.00014 -0.00059 -0.00005 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 -0.00052 0.01207 -0.01909 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 -0.01324
|
|
25 11D-1 0.00000 0.00000 0.00000 -0.01248 0.00000
|
|
26 11D+2 -0.00017 -0.00096 0.00010 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00051 0.00243 0.00209 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 -0.00583
|
|
30 12D-1 0.00000 0.00000 0.00000 -0.00554 0.00000
|
|
31 12D+2 0.00002 -0.00284 -0.00047 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00009 -0.00183 0.00237 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 -0.00087
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00252 0.00000
|
|
36 13F+2 0.00001 -0.00024 0.00164 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00529
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00235 0.00000
|
|
40 14F 0 -0.00002 -0.00174 0.00086 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 -0.00182
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00079 0.00000
|
|
43 14F+2 0.00000 0.00002 0.00147 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00490
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00262 0.00000
|
|
47 2 H 1S 0.00050 0.10044 -0.15476 0.00000 0.00000
|
|
48 2S 0.00065 0.08336 -0.27710 0.00000 0.00000
|
|
49 3S -0.00077 -0.02500 -0.07934 0.00000 0.00000
|
|
50 4S 0.00007 -0.00211 -0.00063 0.00000 0.00000
|
|
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00965
|
|
52 5PY 0.00000 0.00000 0.00000 0.01051 0.00000
|
|
53 5PZ 0.00035 0.01454 -0.01381 0.00000 0.00000
|
|
54 6PX 0.00000 0.00000 0.00000 0.00000 0.02483
|
|
55 6PY 0.00000 0.00000 0.00000 0.02910 0.00000
|
|
56 6PZ 0.00127 0.01162 -0.03938 0.00000 0.00000
|
|
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00776
|
|
58 7PY 0.00000 0.00000 0.00000 0.01611 0.00000
|
|
59 7PZ 0.00009 -0.00976 0.00197 0.00000 0.00000
|
|
60 8D 0 0.00004 0.00331 -0.00640 0.00000 0.00000
|
|
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00445
|
|
62 8D-1 0.00000 0.00000 0.00000 0.00484 0.00000
|
|
63 8D+2 0.00000 0.00007 -0.00042 0.00000 0.00000
|
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 9D 0 0.00072 0.00022 -0.00074 0.00000 0.00000
|
|
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00731
|
|
67 9D-1 0.00000 0.00000 0.00000 0.00723 0.00000
|
|
68 9D+2 -0.00001 -0.00011 -0.00090 0.00000 0.00000
|
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
V V V V V
|
|
Eigenvalues -- 0.02972 0.13654 0.15324 0.16251 0.18323
|
|
1 1 O 1S -0.02048 0.00672 0.00000 0.00000 0.05141
|
|
2 2S 0.05438 -0.05763 0.00000 0.00000 -0.12157
|
|
3 3S 0.01266 -0.01577 0.00000 0.00000 -0.05441
|
|
4 4S 0.51595 1.28917 0.00000 0.00000 0.74430
|
|
5 5S 1.89896 5.01892 0.00000 0.00000 3.31106
|
|
6 6PX 0.00000 0.00000 -0.08232 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 -0.09537 0.00000
|
|
8 6PZ -0.03045 0.09776 0.00000 0.00000 0.03390
|
|
9 7PX 0.00000 0.00000 -0.05913 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 -0.07157 0.00000
|
|
11 7PZ -0.07139 0.02766 0.00000 0.00000 -0.02429
|
|
12 8PX 0.00000 0.00000 -0.21265 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 -0.22144 0.00000
|
|
14 8PZ -0.41022 -0.47211 0.00000 0.00000 -0.76142
|
|
15 9PX 0.00000 0.00000 1.45512 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 1.46454 0.00000
|
|
17 9PZ -0.37950 -2.03920 0.00000 0.00000 0.56091
|
|
18 10D 0 -0.00112 -0.00040 0.00000 0.00000 -0.00364
|
|
19 10D+1 0.00000 0.00000 -0.00190 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 -0.00175 0.00000
|
|
21 10D+2 0.00019 -0.00014 0.00000 0.00000 -0.00049
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.03060 0.03178 0.00000 0.00000 0.09718
|
|
24 11D+1 0.00000 0.00000 0.02478 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.02557 0.00000
|
|
26 11D+2 0.00135 -0.00047 0.00000 0.00000 -0.00274
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.08404 0.11980 0.00000 0.00000 0.06878
|
|
29 12D+1 0.00000 0.00000 -0.13536 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 -0.13776 0.00000
|
|
31 12D+2 -0.00273 -0.00030 0.00000 0.00000 0.00723
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 -0.00089 -0.00332 0.00000 0.00000 -0.00435
|
|
34 13F+1 0.00000 0.00000 -0.00266 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 -0.00325 0.00000
|
|
36 13F+2 -0.00024 0.00067 0.00000 0.00000 0.00019
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 -0.00096 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 -0.00103 0.00000
|
|
40 14F 0 -0.01348 -0.00006 0.00000 0.00000 -0.02728
|
|
41 14F+1 0.00000 0.00000 0.00599 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00602 0.00000
|
|
43 14F+2 -0.00028 0.00056 0.00000 0.00000 0.00057
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00055 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00051 0.00000
|
|
47 2 H 1S -0.00099 0.00590 0.00000 0.00000 0.05088
|
|
48 2S -0.34632 -0.39817 0.00000 0.00000 -0.67882
|
|
49 3S -1.35563 -4.59539 0.00000 0.00000 -1.58582
|
|
50 4S -1.60965 -1.32201 0.00000 0.00000 -1.18221
|
|
51 5PX 0.00000 0.00000 0.00085 0.00000 0.00000
|
|
52 5PY 0.00000 0.00000 0.00000 0.00029 0.00000
|
|
53 5PZ 0.00080 -0.00400 0.00000 0.00000 -0.02456
|
|
54 6PX 0.00000 0.00000 -0.01783 0.00000 0.00000
|
|
55 6PY 0.00000 0.00000 0.00000 -0.01809 0.00000
|
|
56 6PZ -0.12728 -0.35632 0.00000 0.00000 -0.31752
|
|
57 7PX 0.00000 0.00000 -0.47610 0.00000 0.00000
|
|
58 7PY 0.00000 0.00000 0.00000 -0.49310 0.00000
|
|
59 7PZ -0.41158 -1.63307 0.00000 0.00000 -1.53121
|
|
60 8D 0 -0.00807 -0.02096 0.00000 0.00000 -0.02087
|
|
61 8D+1 0.00000 0.00000 0.00497 0.00000 0.00000
|
|
62 8D-1 0.00000 0.00000 0.00000 0.00506 0.00000
|
|
63 8D+2 0.00007 -0.00019 0.00000 0.00000 0.00031
|
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 9D 0 -0.03409 -0.16847 0.00000 0.00000 -0.12734
|
|
66 9D+1 0.00000 0.00000 -0.06240 0.00000 0.00000
|
|
67 9D-1 0.00000 0.00000 0.00000 -0.06554 0.00000
|
|
68 9D+2 -0.00119 0.00343 0.00000 0.00000 0.00043
|
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
V V V V V
|
|
Eigenvalues -- 0.26181 0.26825 0.27445 0.42570 0.62740
|
|
1 1 O 1S 0.02226 0.00000 0.00000 0.05393 0.00667
|
|
2 2S -0.08377 0.00000 0.00000 -0.10368 0.11802
|
|
3 3S -0.04398 0.00000 0.00000 -0.03098 0.02968
|
|
4 4S 0.41155 0.00000 0.00000 -3.98562 -1.64297
|
|
5 5S 4.91452 0.00000 0.00000 -8.80752 -4.43205
|
|
6 6PX 0.00000 -0.05138 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 -0.05884 0.00000 0.00000
|
|
8 6PZ -0.06916 0.00000 0.00000 0.14341 -0.05975
|
|
9 7PX 0.00000 -0.02223 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 -0.02893 0.00000 0.00000
|
|
11 7PZ -0.12391 0.00000 0.00000 0.42762 0.03580
|
|
12 8PX 0.00000 -1.22610 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 -1.24120 0.00000 0.00000
|
|
14 8PZ -1.78062 0.00000 0.00000 1.32636 1.46124
|
|
15 9PX 0.00000 -1.31462 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 -1.30824 0.00000 0.00000
|
|
17 9PZ -1.85105 0.00000 0.00000 1.51520 1.60377
|
|
18 10D 0 -0.00686 0.00000 0.00000 0.00478 -0.02121
|
|
19 10D+1 0.00000 -0.00554 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 -0.00554 0.00000 0.00000
|
|
21 10D+2 0.00002 0.00000 0.00000 -0.00040 0.02198
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.07470 0.00000 0.00000 -0.11295 -0.07120
|
|
24 11D+1 0.00000 0.01815 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.01821 0.00000 0.00000
|
|
26 11D+2 -0.00304 0.00000 0.00000 -0.00284 -0.06255
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.67445 0.00000 0.00000 0.28268 -1.11174
|
|
29 12D+1 0.00000 0.58128 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.58959 0.00000 0.00000
|
|
31 12D+2 0.01524 0.00000 0.00000 0.00780 0.51704
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00643 0.00000 0.00000 0.01797 -0.00277
|
|
34 13F+1 0.00000 0.01136 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.01128 0.00000 0.00000
|
|
36 13F+2 -0.00036 0.00000 0.00000 0.00126 -0.00291
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 -0.00054 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 -0.00058 0.00000 0.00000
|
|
40 14F 0 -0.09364 0.00000 0.00000 -0.05107 0.07855
|
|
41 14F+1 0.00000 -0.09293 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 -0.09497 0.00000 0.00000
|
|
43 14F+2 -0.00131 0.00000 0.00000 0.00041 0.00547
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00021 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00020 0.00000 0.00000
|
|
47 2 H 1S -0.04194 0.00000 0.00000 0.04452 -0.13029
|
|
48 2S -1.65655 0.00000 0.00000 0.55528 0.96367
|
|
49 3S -4.25768 0.00000 0.00000 10.49339 5.52521
|
|
50 4S -0.64715 0.00000 0.00000 1.19836 0.30110
|
|
51 5PX 0.00000 -0.00368 0.00000 0.00000 0.00000
|
|
52 5PY 0.00000 0.00000 -0.00367 0.00000 0.00000
|
|
53 5PZ -0.00552 0.00000 0.00000 -0.01920 -0.01082
|
|
54 6PX 0.00000 0.39148 0.00000 0.00000 0.00000
|
|
55 6PY 0.00000 0.00000 0.39633 0.00000 0.00000
|
|
56 6PZ -0.41785 0.00000 0.00000 0.67544 0.67605
|
|
57 7PX 0.00000 2.54884 0.00000 0.00000 0.00000
|
|
58 7PY 0.00000 0.00000 2.55265 0.00000 0.00000
|
|
59 7PZ 0.57505 0.00000 0.00000 4.39198 0.48667
|
|
60 8D 0 -0.02935 0.00000 0.00000 0.04351 0.03289
|
|
61 8D+1 0.00000 0.00928 0.00000 0.00000 0.00000
|
|
62 8D-1 0.00000 0.00000 0.00964 0.00000 0.00000
|
|
63 8D+2 -0.00053 0.00000 0.00000 -0.00007 -0.00986
|
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 9D 0 0.20100 0.00000 0.00000 0.62043 -0.14203
|
|
66 9D+1 0.00000 0.47118 0.00000 0.00000 0.00000
|
|
67 9D-1 0.00000 0.00000 0.47196 0.00000 0.00000
|
|
68 9D+2 -0.00202 0.00000 0.00000 0.00837 0.13196
|
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
V V V V V
|
|
Eigenvalues -- 0.63775 0.64613 0.71385 0.72715 0.85572
|
|
1 1 O 1S 0.00000 0.00545 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.08802 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.02044 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 -1.21238 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 -3.17206 0.00000 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 0.01305 0.00000 -0.17888
|
|
7 6PY 0.00000 0.00000 0.00000 0.01552 0.00000
|
|
8 6PZ 0.00000 -0.04097 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 -0.00689 0.00000 -0.49478
|
|
10 7PY 0.00000 0.00000 0.00000 -0.00320 0.00000
|
|
11 7PZ 0.00000 0.03291 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 -1.98173 0.00000 2.68400
|
|
13 8PY 0.00000 0.00000 0.00000 -2.01992 0.00000
|
|
14 8PZ 0.00000 0.93717 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 -1.09246 0.00000 -0.07624
|
|
16 9PY 0.00000 0.00000 0.00000 -1.09030 0.00000
|
|
17 9PZ 0.00000 1.13445 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00000 -0.01588 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.02074 0.00000 0.03324
|
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20 10D-1 0.00000 0.00000 0.00000 0.02080 0.00000
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21 10D+2 0.00000 -0.03146 0.00000 0.00000 0.00000
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22 10D-2 0.03839 0.00000 0.00000 0.00000 0.00000
|
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23 11D 0 0.00000 -0.04649 0.00000 0.00000 0.00000
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24 11D+1 0.00000 0.00000 0.05358 0.00000 -0.18847
|
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25 11D-1 0.00000 0.00000 0.00000 0.05419 0.00000
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26 11D+2 0.00000 0.09145 0.00000 0.00000 0.00000
|
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27 11D-2 -0.11107 0.00000 0.00000 0.00000 0.00000
|
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28 12D 0 0.00000 -0.71988 0.00000 0.00000 0.00000
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29 12D+1 0.00000 0.00000 1.97545 0.00000 -0.20075
|
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30 12D-1 0.00000 0.00000 0.00000 1.97414 0.00000
|
|
31 12D+2 0.00000 -0.72550 0.00000 0.00000 0.00000
|
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32 12D-2 0.89089 0.00000 0.00000 0.00000 0.00000
|
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33 13F 0 0.00000 -0.00068 0.00000 0.00000 0.00000
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34 13F+1 0.00000 0.00000 0.02313 0.00000 -0.00910
|
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35 13F-1 0.00000 0.00000 0.00000 0.02327 0.00000
|
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36 13F+2 0.00000 0.00401 0.00000 0.00000 0.00000
|
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37 13F-2 -0.00494 0.00000 0.00000 0.00000 0.00000
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|
38 13F+3 0.00000 0.00000 0.00005 0.00000 -0.00273
|
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39 13F-3 0.00000 0.00000 0.00000 0.00007 0.00000
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40 14F 0 0.00000 0.04453 0.00000 0.00000 0.00000
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41 14F+1 0.00000 0.00000 -0.22212 0.00000 0.12730
|
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42 14F-1 0.00000 0.00000 0.00000 -0.22110 0.00000
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43 14F+2 0.00000 -0.01341 0.00000 0.00000 0.00000
|
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44 14F-2 0.01411 0.00000 0.00000 0.00000 0.00000
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45 14F+3 0.00000 0.00000 0.00030 0.00000 0.00555
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46 14F-3 0.00000 0.00000 0.00000 0.00028 0.00000
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47 2 H 1S 0.00000 -0.09517 0.00000 0.00000 0.00000
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48 2S 0.00000 0.53842 0.00000 0.00000 0.00000
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49 3S 0.00000 4.04798 0.00000 0.00000 0.00000
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|
50 4S 0.00000 0.21315 0.00000 0.00000 0.00000
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|
51 5PX 0.00000 0.00000 -0.05238 0.00000 0.00858
|
|
52 5PY 0.00000 0.00000 0.00000 -0.05403 0.00000
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53 5PZ 0.00000 -0.01015 0.00000 0.00000 0.00000
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54 6PX 0.00000 0.00000 0.84749 0.00000 -0.47630
|
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55 6PY 0.00000 0.00000 0.00000 0.85127 0.00000
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56 6PZ 0.00000 0.47737 0.00000 0.00000 0.00000
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57 7PX 0.00000 0.00000 2.36932 0.00000 -1.20880
|
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58 7PY 0.00000 0.00000 0.00000 2.38612 0.00000
|
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59 7PZ 0.00000 0.44484 0.00000 0.00000 0.00000
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60 8D 0 0.00000 0.02349 0.00000 0.00000 0.00000
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61 8D+1 0.00000 0.00000 0.01868 0.00000 -0.02137
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62 8D-1 0.00000 0.00000 0.00000 0.01753 0.00000
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63 8D+2 0.00000 0.01095 0.00000 0.00000 0.00000
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64 8D-2 -0.01468 0.00000 0.00000 0.00000 0.00000
|
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65 9D 0 0.00000 -0.07265 0.00000 0.00000 0.00000
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66 9D+1 0.00000 0.00000 1.14073 0.00000 -1.31092
|
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67 9D-1 0.00000 0.00000 0.00000 1.17240 0.00000
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68 9D+2 0.00000 -0.19242 0.00000 0.00000 0.00000
|
|
69 9D-2 0.23393 0.00000 0.00000 0.00000 0.00000
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|
21 22 23 24 25
|
|
V V V V V
|
|
Eigenvalues -- 0.87328 0.88218 0.92845 0.93684 0.93780
|
|
1 1 O 1S 0.04884 0.00000 0.06357 0.00000 0.01872
|
|
2 2S -0.09923 0.00000 -0.18100 0.00000 -0.04668
|
|
3 3S 0.01087 0.00000 0.00754 0.00000 0.00238
|
|
4 4S -3.93979 0.00000 -3.85363 0.00000 -1.10585
|
|
5 5S -2.04220 0.00000 -5.45158 0.00000 -1.17448
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 -0.18365 0.00000 0.00000 0.00000
|
|
8 6PZ -0.01274 0.00000 -0.19029 0.00000 -0.03614
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 -0.48210 0.00000 0.00000 0.00000
|
|
11 7PZ 0.26121 0.00000 -0.09776 0.00000 0.00923
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 2.62982 0.00000 0.00000 0.00000
|
|
14 8PZ 4.28082 0.00000 5.47821 0.00000 1.53916
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 -0.07849 0.00000 0.00000 0.00000
|
|
17 9PZ 0.28623 0.00000 0.82543 0.00000 0.18013
|
|
18 10D 0 0.00587 0.00000 0.03686 0.00000 0.00757
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.03457 0.00000 0.00000 0.00000
|
|
21 10D+2 -0.00025 0.00000 0.00091 0.00000 -0.01376
|
|
22 10D-2 0.00000 0.00000 0.00000 -0.01357 0.00000
|
|
23 11D 0 -0.20321 0.00000 -0.44961 0.00000 -0.10762
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 -0.19097 0.00000 0.00000 0.00000
|
|
26 11D+2 -0.00483 0.00000 -0.01141 0.00000 0.05784
|
|
27 11D-2 0.00000 0.00000 0.00000 0.05923 0.00000
|
|
28 12D 0 -2.46111 0.00000 -1.22158 0.00000 -0.53127
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 -0.15565 0.00000 0.00000 0.00000
|
|
31 12D+2 0.10855 0.00000 0.21481 0.00000 -1.12998
|
|
32 12D-2 0.00000 0.00000 0.00000 -1.15570 0.00000
|
|
33 13F 0 -0.02155 0.00000 0.01113 0.00000 -0.00062
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 -0.01007 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00275 0.00000 0.00334 0.00000 -0.02721
|
|
37 13F-2 0.00000 0.00000 0.00000 -0.02750 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 -0.00267 0.00000 0.00000 0.00000
|
|
40 14F 0 0.30258 0.00000 0.22740 0.00000 0.08128
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.12524 0.00000 0.00000 0.00000
|
|
43 14F+2 -0.01156 0.00000 -0.02094 0.00000 0.12996
|
|
44 14F-2 0.00000 0.00000 0.00000 0.13211 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00541 0.00000 0.00000 0.00000
|
|
47 2 H 1S 0.02673 0.00000 0.00780 0.00000 0.00508
|
|
48 2S 6.50568 0.00000 5.12459 0.00000 1.74221
|
|
49 3S 1.29842 0.00000 5.65380 0.00000 1.07909
|
|
50 4S 0.31716 0.00000 0.55783 0.00000 0.12981
|
|
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 5PY 0.00000 0.00651 0.00000 0.00000 0.00000
|
|
53 5PZ 0.06767 0.00000 0.08547 0.00000 0.02472
|
|
54 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 6PY 0.00000 -0.45728 0.00000 0.00000 0.00000
|
|
56 6PZ 0.96837 0.00000 1.76279 0.00000 0.43543
|
|
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 7PY 0.00000 -1.18423 0.00000 0.00000 0.00000
|
|
59 7PZ 0.10231 0.00000 0.78495 0.00000 0.08576
|
|
60 8D 0 0.04058 0.00000 0.13050 0.00000 0.02970
|
|
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 8D-1 0.00000 -0.02031 0.00000 0.00000 0.00000
|
|
63 8D+2 0.00684 0.00000 0.01156 0.00000 -0.05465
|
|
64 8D-2 0.00000 0.00000 0.00000 -0.05627 0.00000
|
|
65 9D 0 0.31671 0.00000 -0.70333 0.00000 -0.13737
|
|
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 9D-1 0.00000 -1.32823 0.00000 0.00000 0.00000
|
|
68 9D+2 -0.15449 0.00000 -0.27653 0.00000 1.40815
|
|
69 9D-2 0.00000 0.00000 0.00000 1.44350 0.00000
|
|
26 27 28 29 30
|
|
V V V V V
|
|
Eigenvalues -- 0.98090 0.99814 1.00740 1.49245 1.51016
|
|
1 1 O 1S 0.00000 -0.06627 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.07613 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.04374 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 -5.45317 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 -5.86453 0.00000 0.00000 0.00000
|
|
6 6PX -0.16553 0.00000 0.00000 0.06915 0.00000
|
|
7 6PY 0.00000 0.00000 -0.18080 0.00000 0.07148
|
|
8 6PZ 0.00000 -0.21915 0.00000 0.00000 0.00000
|
|
9 7PX -0.59130 0.00000 0.00000 0.22984 0.00000
|
|
10 7PY 0.00000 0.00000 -0.61657 0.00000 0.23167
|
|
11 7PZ 0.00000 0.09619 0.00000 0.00000 0.00000
|
|
12 8PX 0.54529 0.00000 0.00000 3.46200 0.00000
|
|
13 8PY 0.00000 0.00000 0.63819 0.00000 3.47396
|
|
14 8PZ 0.00000 0.48563 0.00000 0.00000 0.00000
|
|
15 9PX -0.38053 0.00000 0.00000 0.53745 0.00000
|
|
16 9PY 0.00000 0.00000 -0.37459 0.00000 0.53535
|
|
17 9PZ 0.00000 0.69761 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00574 0.00000 0.00000 0.00000
|
|
19 10D+1 -0.01080 0.00000 0.00000 0.03280 0.00000
|
|
20 10D-1 0.00000 0.00000 -0.01009 0.00000 0.03333
|
|
21 10D+2 0.00000 0.00138 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 -0.19845 0.00000 0.00000 0.00000
|
|
24 11D+1 0.02986 0.00000 0.00000 -0.01579 0.00000
|
|
25 11D-1 0.00000 0.00000 0.02477 0.00000 -0.02184
|
|
26 11D+2 0.00000 0.00034 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 1.13132 0.00000 0.00000 0.00000
|
|
29 12D+1 -0.46567 0.00000 0.00000 -2.17998 0.00000
|
|
30 12D-1 0.00000 0.00000 -0.48497 0.00000 -2.18462
|
|
31 12D+2 0.00000 -0.01299 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.02273 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00293 0.00000 0.00000 -0.02292 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00090 0.00000 -0.02296
|
|
36 13F+2 0.00000 -0.00224 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 -0.00308 0.00000 0.00000 0.00026 0.00000
|
|
39 13F-3 0.00000 0.00000 -0.00322 0.00000 0.00027
|
|
40 14F 0 0.00000 -0.11271 0.00000 0.00000 0.00000
|
|
41 14F+1 0.06284 0.00000 0.00000 0.27157 0.00000
|
|
42 14F-1 0.00000 0.00000 0.07254 0.00000 0.27867
|
|
43 14F+2 0.00000 0.00458 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00878 0.00000 0.00000 0.00246 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00921 0.00000 0.00242
|
|
47 2 H 1S 0.00000 -0.15743 0.00000 0.00000 0.00000
|
|
48 2S 0.00000 -0.88221 0.00000 0.00000 0.00000
|
|
49 3S 0.00000 9.34977 0.00000 0.00000 0.00000
|
|
50 4S 0.00000 0.62775 0.00000 0.00000 0.00000
|
|
51 5PX 0.01702 0.00000 0.00000 0.10634 0.00000
|
|
52 5PY 0.00000 0.00000 0.01728 0.00000 0.10457
|
|
53 5PZ 0.00000 -0.02533 0.00000 0.00000 0.00000
|
|
54 6PX -0.44008 0.00000 0.00000 -3.12143 0.00000
|
|
55 6PY 0.00000 0.00000 -0.45630 0.00000 -3.13518
|
|
56 6PZ 0.00000 1.37259 0.00000 0.00000 0.00000
|
|
57 7PX 0.31157 0.00000 0.00000 -1.76814 0.00000
|
|
58 7PY 0.00000 0.00000 0.25633 0.00000 -1.76588
|
|
59 7PZ 0.00000 4.33386 0.00000 0.00000 0.00000
|
|
60 8D 0 0.00000 0.05601 0.00000 0.00000 0.00000
|
|
61 8D+1 -0.06645 0.00000 0.00000 -0.06307 0.00000
|
|
62 8D-1 0.00000 0.00000 -0.06714 0.00000 -0.06330
|
|
63 8D+2 0.00000 -0.00152 0.00000 0.00000 0.00000
|
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 9D 0 0.00000 2.00219 0.00000 0.00000 0.00000
|
|
66 9D+1 0.93643 0.00000 0.00000 -1.89889 0.00000
|
|
67 9D-1 0.00000 0.00000 0.88647 0.00000 -1.89804
|
|
68 9D+2 0.00000 0.02569 0.00000 0.00000 0.00000
|
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 32 33 34 35
|
|
V V V V V
|
|
Eigenvalues -- 1.69832 2.02153 2.04297 2.04298 2.09878
|
|
1 1 O 1S 0.00095 -0.02178 0.00000 0.00000 0.00130
|
|
2 2S -0.82847 1.06417 0.00000 0.00000 0.03940
|
|
3 3S -0.27484 0.38923 0.00000 0.00000 0.01252
|
|
4 4S 10.13774 -0.71488 0.00000 0.00000 -0.62834
|
|
5 5S 6.43572 0.59200 0.00000 0.00000 -0.30894
|
|
6 6PX 0.00000 0.00000 -0.00479 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 -0.00317 0.00000
|
|
8 6PZ -0.07645 -0.17060 0.00000 0.00000 0.00408
|
|
9 7PX 0.00000 0.00000 0.00524 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00738 0.00000
|
|
11 7PZ -1.16819 -0.16458 0.00000 0.00000 0.08373
|
|
12 8PX 0.00000 0.00000 -0.05900 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 -0.05712 0.00000
|
|
14 8PZ -5.31723 1.93481 0.00000 0.00000 0.35679
|
|
15 9PX 0.00000 0.00000 -0.00409 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 -0.00344 0.00000
|
|
17 9PZ -1.54175 -0.09829 0.00000 0.00000 0.05350
|
|
18 10D 0 -0.01241 -0.01936 0.00000 0.00000 0.00005
|
|
19 10D+1 0.00000 0.00000 -0.00059 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 -0.00058 0.00000
|
|
21 10D+2 -0.00296 0.00360 0.00000 0.00000 -0.00081
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.08342 -0.56690 0.00000 0.00000 -0.08071
|
|
24 11D+1 0.00000 0.00000 -0.00453 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 -0.00324 0.00000
|
|
26 11D+2 0.03425 -0.02511 0.00000 0.00000 1.18821
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 1.66286 -0.66232 0.00000 0.00000 -0.06737
|
|
29 12D+1 0.00000 0.00000 0.03936 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.03739 0.00000
|
|
31 12D+2 -0.01953 -0.00497 0.00000 0.00000 -0.56168
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 -0.04670 0.13005 0.00000 0.00000 0.00919
|
|
34 13F+1 0.00000 0.00000 0.00211 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00198 0.00000
|
|
36 13F+2 -0.00021 -0.00572 0.00000 0.00000 0.02592
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 -0.13111 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 -0.13110 0.00000
|
|
40 14F 0 0.10801 -0.43845 0.00000 0.00000 -0.02095
|
|
41 14F+1 0.00000 0.00000 -0.03163 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 -0.02982 0.00000
|
|
43 14F+2 -0.00795 0.04978 0.00000 0.00000 -0.29405
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 1.06619 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 1.06624 0.00000
|
|
47 2 H 1S -0.18308 -0.25771 0.00000 0.00000 -0.00275
|
|
48 2S -6.60095 2.37886 0.00000 0.00000 0.50225
|
|
49 3S -9.57075 -1.51158 0.00000 0.00000 0.45304
|
|
50 4S -0.44192 -0.07137 0.00000 0.00000 0.02449
|
|
51 5PX 0.00000 0.00000 0.00092 0.00000 0.00000
|
|
52 5PY 0.00000 0.00000 0.00000 0.00083 0.00000
|
|
53 5PZ 0.01958 0.20206 0.00000 0.00000 0.00804
|
|
54 6PX 0.00000 0.00000 0.04884 0.00000 0.00000
|
|
55 6PY 0.00000 0.00000 0.00000 0.04752 0.00000
|
|
56 6PZ -3.67870 -0.75214 0.00000 0.00000 0.23572
|
|
57 7PX 0.00000 0.00000 0.02303 0.00000 0.00000
|
|
58 7PY 0.00000 0.00000 0.00000 0.02215 0.00000
|
|
59 7PZ -2.30601 -0.89152 0.00000 0.00000 0.12747
|
|
60 8D 0 -0.24861 0.23981 0.00000 0.00000 0.02488
|
|
61 8D+1 0.00000 0.00000 0.00470 0.00000 0.00000
|
|
62 8D-1 0.00000 0.00000 0.00000 0.00456 0.00000
|
|
63 8D+2 -0.00139 -0.00043 0.00000 0.00000 0.05028
|
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 9D 0 -0.32234 -1.37026 0.00000 0.00000 0.00369
|
|
66 9D+1 0.00000 0.00000 0.00987 0.00000 0.00000
|
|
67 9D-1 0.00000 0.00000 0.00000 0.00995 0.00000
|
|
68 9D+2 -0.00269 0.02936 0.00000 0.00000 -0.13865
|
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 37 38 39 40
|
|
V V V V V
|
|
Eigenvalues -- 2.10019 2.25130 2.28622 2.31781 2.31900
|
|
1 1 O 1S 0.00000 0.00000 0.00000 0.00298 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 -0.11027 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 -0.05599 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.90004 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.25441 0.00000
|
|
6 6PX 0.00000 -0.01276 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 -0.01498 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00354 0.00000
|
|
9 7PX 0.00000 -0.02149 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 -0.01779 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 -0.08635 0.00000
|
|
12 8PX 0.00000 0.07509 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.07757 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 -0.77088 0.00000
|
|
15 9PX 0.00000 0.24335 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.24390 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 -0.03791 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 -0.00229 0.00000
|
|
19 10D+1 0.00000 0.01179 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.01192 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00249 0.00000
|
|
22 10D-2 -0.00101 0.00000 0.00000 0.00000 0.00285
|
|
23 11D 0 0.00000 0.00000 0.00000 0.10813 0.00000
|
|
24 11D+1 0.00000 0.92701 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.92228 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.34648 0.00000
|
|
27 11D-2 1.18920 0.00000 0.00000 0.00000 0.34903
|
|
28 12D 0 0.00000 0.00000 0.00000 0.28656 0.00000
|
|
29 12D+1 0.00000 -0.87023 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 -0.87239 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 -0.67382 0.00000
|
|
32 12D-2 -0.56097 0.00000 0.00000 0.00000 -0.67696
|
|
33 13F 0 0.00000 0.00000 0.00000 -0.00562 0.00000
|
|
34 13F+1 0.00000 -0.08359 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 -0.08409 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 -0.13009 0.00000
|
|
37 13F-2 0.02621 0.00000 0.00000 0.00000 -0.13073
|
|
38 13F+3 0.00000 -0.00281 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 -0.00257 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 -0.10021 0.00000
|
|
41 14F+1 0.00000 0.85945 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.86373 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 1.22686 0.00000
|
|
44 14F-2 -0.29702 0.00000 0.00000 0.00000 1.23171
|
|
45 14F+3 0.00000 0.01968 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.01782 0.00000 0.00000
|
|
47 2 H 1S 0.00000 0.00000 0.00000 0.04946 0.00000
|
|
48 2S 0.00000 0.00000 0.00000 -1.18403 0.00000
|
|
49 3S 0.00000 0.00000 0.00000 -0.22048 0.00000
|
|
50 4S 0.00000 0.00000 0.00000 -0.02554 0.00000
|
|
51 5PX 0.00000 -0.08860 0.00000 0.00000 0.00000
|
|
52 5PY 0.00000 0.00000 -0.08986 0.00000 0.00000
|
|
53 5PZ 0.00000 0.00000 0.00000 -0.03596 0.00000
|
|
54 6PX 0.00000 -0.24489 0.00000 0.00000 0.00000
|
|
55 6PY 0.00000 0.00000 -0.25279 0.00000 0.00000
|
|
56 6PZ 0.00000 0.00000 0.00000 -0.22421 0.00000
|
|
57 7PX 0.00000 -0.31585 0.00000 0.00000 0.00000
|
|
58 7PY 0.00000 0.00000 -0.31649 0.00000 0.00000
|
|
59 7PZ 0.00000 0.00000 0.00000 0.00024 0.00000
|
|
60 8D 0 0.00000 0.00000 0.00000 -0.03244 0.00000
|
|
61 8D+1 0.00000 -0.09903 0.00000 0.00000 0.00000
|
|
62 8D-1 0.00000 0.00000 -0.10253 0.00000 0.00000
|
|
63 8D+2 0.00000 0.00000 0.00000 0.03361 0.00000
|
|
64 8D-2 0.05025 0.00000 0.00000 0.00000 0.03378
|
|
65 9D 0 0.00000 0.00000 0.00000 0.08679 0.00000
|
|
66 9D+1 0.00000 0.33044 0.00000 0.00000 0.00000
|
|
67 9D-1 0.00000 0.00000 0.32579 0.00000 0.00000
|
|
68 9D+2 0.00000 0.00000 0.00000 0.71760 0.00000
|
|
69 9D-2 -0.14039 0.00000 0.00000 0.00000 0.72035
|
|
41 42 43 44 45
|
|
V V V V V
|
|
Eigenvalues -- 2.45257 2.48142 2.72874 2.76518 3.56691
|
|
1 1 O 1S 0.01700 -0.01134 0.00000 0.00000 -0.02233
|
|
2 2S -0.14214 1.01938 0.00000 0.00000 0.32782
|
|
3 3S -0.23419 0.43364 0.00000 0.00000 0.17957
|
|
4 4S 13.44489 -2.30559 0.00000 0.00000 -0.92424
|
|
5 5S 5.15852 0.28470 0.00000 0.00000 -1.65212
|
|
6 6PX 0.00000 0.00000 -0.12277 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 -0.11894 0.00000
|
|
8 6PZ -0.18374 -0.14189 0.00000 0.00000 0.14011
|
|
9 7PX 0.00000 0.00000 -0.09031 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 -0.09178 0.00000
|
|
11 7PZ -1.89470 -0.08693 0.00000 0.00000 -0.25928
|
|
12 8PX 0.00000 0.00000 -3.37875 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 -3.35929 0.00000
|
|
14 8PZ -8.12524 3.83780 0.00000 0.00000 1.45488
|
|
15 9PX 0.00000 0.00000 -0.22138 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 -0.22176 0.00000
|
|
17 9PZ -0.61070 0.10007 0.00000 0.00000 0.47934
|
|
18 10D 0 -0.02425 0.02050 0.00000 0.00000 -0.07638
|
|
19 10D+1 0.00000 0.00000 -0.00954 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 -0.00894 0.00000
|
|
21 10D+2 -0.00118 0.00307 0.00000 0.00000 0.00234
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 1.96368 0.25736 0.00000 0.00000 -0.46607
|
|
24 11D+1 0.00000 0.00000 1.25193 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 1.24837 0.00000
|
|
26 11D+2 0.01367 0.04604 0.00000 0.00000 0.00178
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 1.84301 -2.43678 0.00000 0.00000 -0.52943
|
|
29 12D+1 0.00000 0.00000 1.60589 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 1.59721 0.00000
|
|
31 12D+2 0.01909 -0.05456 0.00000 0.00000 -0.00363
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 -0.08820 -0.05415 0.00000 0.00000 -0.11166
|
|
34 13F+1 0.00000 0.00000 0.09733 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.09894 0.00000
|
|
36 13F+2 0.00754 -0.00943 0.00000 0.00000 -0.00032
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00182 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00179 0.00000
|
|
40 14F 0 -0.61415 1.18325 0.00000 0.00000 0.82435
|
|
41 14F+1 0.00000 0.00000 -1.60096 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 -1.59724 0.00000
|
|
43 14F+2 -0.07213 0.07653 0.00000 0.00000 -0.00058
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 -0.01004 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 -0.00971 0.00000
|
|
47 2 H 1S 0.44607 -0.33787 0.00000 0.00000 1.41591
|
|
48 2S -13.23462 5.88212 0.00000 0.00000 0.05891
|
|
49 3S -7.03043 -1.81572 0.00000 0.00000 2.04660
|
|
50 4S -0.50568 -0.01698 0.00000 0.00000 0.09280
|
|
51 5PX 0.00000 0.00000 -0.00953 0.00000 0.00000
|
|
52 5PY 0.00000 0.00000 0.00000 -0.01303 0.00000
|
|
53 5PZ -0.26547 0.24596 0.00000 0.00000 -0.46162
|
|
54 6PX 0.00000 0.00000 3.51449 0.00000 0.00000
|
|
55 6PY 0.00000 0.00000 0.00000 3.49875 0.00000
|
|
56 6PZ -5.30611 -0.50701 0.00000 0.00000 0.10587
|
|
57 7PX 0.00000 0.00000 1.19868 0.00000 0.00000
|
|
58 7PY 0.00000 0.00000 0.00000 1.19237 0.00000
|
|
59 7PZ -2.19975 -1.35157 0.00000 0.00000 0.02166
|
|
60 8D 0 -0.36353 0.05138 0.00000 0.00000 0.36265
|
|
61 8D+1 0.00000 0.00000 0.14806 0.00000 0.00000
|
|
62 8D-1 0.00000 0.00000 0.00000 0.14203 0.00000
|
|
63 8D+2 0.00004 0.00333 0.00000 0.00000 -0.01952
|
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 9D 0 -0.55516 -1.04816 0.00000 0.00000 -0.37904
|
|
66 9D+1 0.00000 0.00000 1.48114 0.00000 0.00000
|
|
67 9D-1 0.00000 0.00000 0.00000 1.47497 0.00000
|
|
68 9D+2 -0.04065 0.04383 0.00000 0.00000 0.00842
|
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 47 48 49 50
|
|
V V V V V
|
|
Eigenvalues -- 4.01943 4.02348 4.02363 4.07648 4.29519
|
|
1 1 O 1S 0.00000 -0.00116 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00259 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00266 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00857 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 -0.01888 0.00000 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 -1.04645 0.00000 0.20611
|
|
7 6PY 0.00000 0.00000 0.00000 -1.03966 0.00000
|
|
8 6PZ 0.00000 0.00196 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 1.05701 0.00000 -0.45968
|
|
10 7PY 0.00000 0.00000 0.00000 1.03972 0.00000
|
|
11 7PZ 0.00000 -0.00869 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 -0.65367 0.00000 -1.54901
|
|
13 8PY 0.00000 0.00000 0.00000 -0.70058 0.00000
|
|
14 8PZ 0.00000 0.00193 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.22733 0.00000 -0.12324
|
|
16 9PY 0.00000 0.00000 0.00000 0.22337 0.00000
|
|
17 9PZ 0.00000 0.00646 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00000 -0.00246 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 -0.04709 0.00000 0.01122
|
|
20 10D-1 0.00000 0.00000 0.00000 -0.04717 0.00000
|
|
21 10D+2 0.00000 -0.01269 0.00000 0.00000 0.00000
|
|
22 10D-2 -0.01273 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 -0.00274 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.41412 0.00000 0.23561
|
|
25 11D-1 0.00000 0.00000 0.00000 0.43302 0.00000
|
|
26 11D+2 0.00000 -0.27773 0.00000 0.00000 0.00000
|
|
27 11D-2 -0.27775 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 -0.00120 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00861 0.00000 0.96056
|
|
30 12D-1 0.00000 0.00000 0.00000 0.03477 0.00000
|
|
31 12D+2 0.00000 0.14697 0.00000 0.00000 0.00000
|
|
32 12D-2 0.14702 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 -0.00170 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 -0.04692 0.00000 -0.18343
|
|
35 13F-1 0.00000 0.00000 0.00000 -0.04734 0.00000
|
|
36 13F+2 0.00000 -0.06708 0.00000 0.00000 0.00000
|
|
37 13F-2 -0.06705 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00430 0.00000 0.00032
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00439 0.00000
|
|
40 14F 0 0.00000 0.01078 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 -0.16413 0.00000 -0.11009
|
|
42 14F-1 0.00000 0.00000 0.00000 -0.18105 0.00000
|
|
43 14F+2 0.00000 0.38846 0.00000 0.00000 0.00000
|
|
44 14F-2 0.38843 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 -0.00442 0.00000 -0.00011
|
|
46 14F-3 0.00000 0.00000 0.00000 -0.00451 0.00000
|
|
47 2 H 1S 0.00000 0.01819 0.00000 0.00000 0.00000
|
|
48 2S 0.00000 -0.02858 0.00000 0.00000 0.00000
|
|
49 3S 0.00000 0.02609 0.00000 0.00000 0.00000
|
|
50 4S 0.00000 0.00076 0.00000 0.00000 0.00000
|
|
51 5PX 0.00000 0.00000 0.01218 0.00000 -1.33906
|
|
52 5PY 0.00000 0.00000 0.00000 -0.00085 0.00000
|
|
53 5PZ 0.00000 -0.01361 0.00000 0.00000 0.00000
|
|
54 6PX 0.00000 0.00000 0.34109 0.00000 2.33618
|
|
55 6PY 0.00000 0.00000 0.00000 0.40317 0.00000
|
|
56 6PZ 0.00000 -0.00226 0.00000 0.00000 0.00000
|
|
57 7PX 0.00000 0.00000 -0.08940 0.00000 0.48756
|
|
58 7PY 0.00000 0.00000 0.00000 -0.07493 0.00000
|
|
59 7PZ 0.00000 0.00038 0.00000 0.00000 0.00000
|
|
60 8D 0 0.00000 0.00421 0.00000 0.00000 0.00000
|
|
61 8D+1 0.00000 0.00000 0.68620 0.00000 0.43289
|
|
62 8D-1 0.00000 0.00000 0.00000 0.70341 0.00000
|
|
63 8D+2 0.00000 1.17968 0.00000 0.00000 0.00000
|
|
64 8D-2 1.17985 0.00000 0.00000 0.00000 0.00000
|
|
65 9D 0 0.00000 -0.00286 0.00000 0.00000 0.00000
|
|
66 9D+1 0.00000 0.00000 -0.22645 0.00000 0.76703
|
|
67 9D-1 0.00000 0.00000 0.00000 -0.20643 0.00000
|
|
68 9D+2 0.00000 -0.31125 0.00000 0.00000 0.00000
|
|
69 9D-2 -0.31134 0.00000 0.00000 0.00000 0.00000
|
|
51 52 53 54 55
|
|
V V V V V
|
|
Eigenvalues -- 4.30713 4.62929 5.09397 5.23773 5.27549
|
|
1 1 O 1S 0.00000 -0.00632 0.06323 0.00000 0.00000
|
|
2 2S 0.00000 0.31718 -1.07124 0.00000 0.00000
|
|
3 3S 0.00000 0.27902 -0.58665 0.00000 0.00000
|
|
4 4S 0.00000 5.61131 -6.62321 0.00000 0.00000
|
|
5 5S 0.00000 2.53437 -2.18437 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.66317 0.00000
|
|
7 6PY 0.22148 0.00000 0.00000 0.00000 0.66977
|
|
8 6PZ 0.00000 0.87832 0.11693 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 -1.43815 0.00000
|
|
10 7PY -0.47618 0.00000 0.00000 0.00000 -1.44863
|
|
11 7PZ 0.00000 -1.83446 2.27892 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 -1.12980 0.00000
|
|
13 8PY -1.54232 0.00000 0.00000 0.00000 -1.11941
|
|
14 8PZ 0.00000 -1.27846 2.89069 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 -0.08050 0.00000
|
|
16 9PY -0.12622 0.00000 0.00000 0.00000 -0.08141
|
|
17 9PZ 0.00000 -0.52707 0.32698 0.00000 0.00000
|
|
18 10D 0 0.00000 0.16345 0.19149 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 -0.00780 0.00000
|
|
20 10D-1 0.01109 0.00000 0.00000 0.00000 -0.00702
|
|
21 10D+2 0.00000 -0.00087 -0.00978 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 -0.17495 -0.79980 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 1.37494 0.00000
|
|
25 11D-1 0.23274 0.00000 0.00000 0.00000 1.37635
|
|
26 11D+2 0.00000 0.00072 0.00583 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.08771 -0.31708 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.72928 0.00000
|
|
30 12D-1 0.96170 0.00000 0.00000 0.00000 0.72498
|
|
31 12D+2 0.00000 -0.00152 -0.00313 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 -0.07043 0.42388 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.17869 0.00000
|
|
35 13F-1 -0.18106 0.00000 0.00000 0.00000 0.17420
|
|
36 13F+2 0.00000 -0.00189 -0.00467 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 -0.01170 0.00000
|
|
39 13F-3 0.00021 0.00000 0.00000 0.00000 -0.01204
|
|
40 14F 0 0.00000 0.38026 -0.49707 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 -1.11721 0.00000
|
|
42 14F-1 -0.10978 0.00000 0.00000 0.00000 -1.11370
|
|
43 14F+2 0.00000 0.00286 0.00333 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00602 0.00000
|
|
46 14F-3 -0.00001 0.00000 0.00000 0.00000 0.00618
|
|
47 2 H 1S 0.00000 0.78473 -0.79958 0.00000 0.00000
|
|
48 2S 0.00000 -3.60145 6.84171 0.00000 0.00000
|
|
49 3S 0.00000 -4.53825 3.50040 0.00000 0.00000
|
|
50 4S 0.00000 -0.18505 0.17292 0.00000 0.00000
|
|
51 5PX 0.00000 0.00000 0.00000 0.45474 0.00000
|
|
52 5PY -1.33832 0.00000 0.00000 0.00000 0.46096
|
|
53 5PZ 0.00000 1.03083 0.20032 0.00000 0.00000
|
|
54 6PX 0.00000 0.00000 0.00000 2.14367 0.00000
|
|
55 6PY 2.33695 0.00000 0.00000 0.00000 2.13547
|
|
56 6PZ 0.00000 -3.55363 4.25324 0.00000 0.00000
|
|
57 7PX 0.00000 0.00000 0.00000 0.27387 0.00000
|
|
58 7PY 0.48893 0.00000 0.00000 0.00000 0.27224
|
|
59 7PZ 0.00000 -1.59490 1.10436 0.00000 0.00000
|
|
60 8D 0 0.00000 -0.16584 1.67244 0.00000 0.00000
|
|
61 8D+1 0.00000 0.00000 0.00000 1.46250 0.00000
|
|
62 8D-1 0.42819 0.00000 0.00000 0.00000 1.45837
|
|
63 8D+2 0.00000 0.00316 -0.00068 0.00000 0.00000
|
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 9D 0 0.00000 -1.04757 0.39382 0.00000 0.00000
|
|
66 9D+1 0.00000 0.00000 0.00000 0.40951 0.00000
|
|
67 9D-1 0.77072 0.00000 0.00000 0.00000 0.40962
|
|
68 9D+2 0.00000 0.00046 0.00172 0.00000 0.00000
|
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 57 58 59 60
|
|
V V V V V
|
|
Eigenvalues -- 6.13825 6.43384 6.43386 6.59292 6.59406
|
|
1 1 O 1S 0.13646 0.00000 0.00000 0.00000 -0.01490
|
|
2 2S 0.14554 0.00000 0.00000 0.00000 -0.02734
|
|
3 3S -0.05746 0.00000 0.00000 0.00000 0.01310
|
|
4 4S -10.26332 0.00000 0.00000 0.00000 0.58222
|
|
5 5S -2.79227 0.00000 0.00000 0.00000 0.14930
|
|
6 6PX 0.00000 0.00942 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.01065 0.00000 0.00000
|
|
8 6PZ -0.96390 0.00000 0.00000 0.00000 0.05986
|
|
9 7PX 0.00000 -0.02834 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 -0.02705 0.00000 0.00000
|
|
11 7PZ 3.49812 0.00000 0.00000 0.00000 -0.21323
|
|
12 8PX 0.00000 0.00780 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00777 0.00000 0.00000
|
|
14 8PZ 6.19074 0.00000 0.00000 0.00000 -0.34462
|
|
15 9PX 0.00000 0.00047 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00036 0.00000 0.00000
|
|
17 9PZ 0.45642 0.00000 0.00000 0.00000 -0.02508
|
|
18 10D 0 0.13967 0.00000 0.00000 0.00000 -0.00361
|
|
19 10D+1 0.00000 0.00188 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00181 0.00000 0.00000
|
|
21 10D+2 -0.01118 0.00000 0.00000 0.00000 -0.16837
|
|
22 10D-2 0.00000 0.00000 0.00000 -0.16900 0.00000
|
|
23 11D 0 -2.02220 0.00000 0.00000 0.00000 0.12582
|
|
24 11D+1 0.00000 0.01673 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.01664 0.00000 0.00000
|
|
26 11D+2 0.00418 0.00000 0.00000 0.00000 0.08431
|
|
27 11D-2 0.00000 0.00000 0.00000 0.08455 0.00000
|
|
28 12D 0 -1.96015 0.00000 0.00000 0.00000 0.10892
|
|
29 12D+1 0.00000 -0.00268 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 -0.00210 0.00000 0.00000
|
|
31 12D+2 0.00884 0.00000 0.00000 0.00000 0.16116
|
|
32 12D-2 0.00000 0.00000 0.00000 0.16138 0.00000
|
|
33 13F 0 -0.42570 0.00000 0.00000 0.00000 -0.00399
|
|
34 13F+1 0.00000 -0.01849 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 -0.01743 0.00000 0.00000
|
|
36 13F+2 0.06159 0.00000 0.00000 0.00000 1.21189
|
|
37 13F-2 0.00000 0.00000 0.00000 1.21373 0.00000
|
|
38 13F+3 0.00000 1.19249 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 1.19252 0.00000 0.00000
|
|
40 14F 0 1.09065 0.00000 0.00000 0.00000 -0.05419
|
|
41 14F+1 0.00000 -0.00069 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 -0.00132 0.00000 0.00000
|
|
43 14F+2 -0.03364 0.00000 0.00000 0.00000 -0.66300
|
|
44 14F-2 0.00000 0.00000 0.00000 -0.66399 0.00000
|
|
45 14F+3 0.00000 -0.54979 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 -0.54978 0.00000 0.00000
|
|
47 2 H 1S 0.70315 0.00000 0.00000 0.00000 -0.06067
|
|
48 2S 11.17321 0.00000 0.00000 0.00000 -0.61828
|
|
49 3S 3.62719 0.00000 0.00000 0.00000 -0.19677
|
|
50 4S 0.25109 0.00000 0.00000 0.00000 -0.01301
|
|
51 5PX 0.00000 0.01356 0.00000 0.00000 0.00000
|
|
52 5PY 0.00000 0.00000 0.01318 0.00000 0.00000
|
|
53 5PZ 1.22290 0.00000 0.00000 0.00000 -0.09042
|
|
54 6PX 0.00000 0.00679 0.00000 0.00000 0.00000
|
|
55 6PY 0.00000 0.00000 0.00782 0.00000 0.00000
|
|
56 6PZ 3.68215 0.00000 0.00000 0.00000 -0.19071
|
|
57 7PX 0.00000 -0.00492 0.00000 0.00000 0.00000
|
|
58 7PY 0.00000 0.00000 -0.00446 0.00000 0.00000
|
|
59 7PZ 0.85532 0.00000 0.00000 0.00000 -0.04686
|
|
60 8D 0 0.78351 0.00000 0.00000 0.00000 -0.04096
|
|
61 8D+1 0.00000 0.02160 0.00000 0.00000 0.00000
|
|
62 8D-1 0.00000 0.00000 0.02129 0.00000 0.00000
|
|
63 8D+2 0.00701 0.00000 0.00000 0.00000 0.09755
|
|
64 8D-2 0.00000 0.00000 0.00000 0.09778 0.00000
|
|
65 9D 0 -0.01084 0.00000 0.00000 0.00000 0.00740
|
|
66 9D+1 0.00000 -0.00195 0.00000 0.00000 0.00000
|
|
67 9D-1 0.00000 0.00000 -0.00149 0.00000 0.00000
|
|
68 9D+2 -0.01645 0.00000 0.00000 0.00000 -0.30299
|
|
69 9D-2 0.00000 0.00000 0.00000 -0.30348 0.00000
|
|
61 62 63 64 65
|
|
V V V V V
|
|
Eigenvalues -- 6.96901 6.97001 7.12204 7.16389 7.17059
|
|
1 1 O 1S 0.00305 0.00000 0.00000 0.00000 0.00000
|
|
2 2S -0.02316 0.00000 0.00000 0.00000 0.00000
|
|
3 3S -0.01954 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00004 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00484 0.00000 0.00000 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 -0.16373 0.00000 -0.07461
|
|
7 6PY 0.00000 0.00000 0.00000 -0.16202 0.00000
|
|
8 6PZ 0.01147 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.46511 0.00000 0.20613
|
|
10 7PY 0.00000 0.00000 0.00000 0.45699 0.00000
|
|
11 7PZ 0.00805 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 -0.57308 0.00000 0.99758
|
|
13 8PY 0.00000 0.00000 0.00000 -0.57465 0.00000
|
|
14 8PZ -0.01203 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 -0.15496 0.00000 -0.01214
|
|
16 9PY 0.00000 0.00000 0.00000 -0.15492 0.00000
|
|
17 9PZ 0.00112 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 -0.02864 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.19464 0.00000 1.23166
|
|
20 10D-1 0.00000 0.00000 0.00000 0.18974 0.00000
|
|
21 10D+2 1.19489 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 1.19536 0.00000 0.00000 0.00000
|
|
23 11D 0 0.03073 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 -0.63869 0.00000 -1.15065
|
|
25 11D-1 0.00000 0.00000 0.00000 -0.63102 0.00000
|
|
26 11D+2 -0.83267 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 -0.83296 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00031 0.00000 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.50068 0.00000 -0.18694
|
|
30 12D-1 0.00000 0.00000 0.00000 0.50083 0.00000
|
|
31 12D+2 0.36249 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.36270 0.00000 0.00000 0.00000
|
|
33 13F 0 -0.01416 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 1.29164 0.00000 -0.20054
|
|
35 13F-1 0.00000 0.00000 0.00000 1.29316 0.00000
|
|
36 13F+2 0.17969 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.18032 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.01807 0.00000 -0.00455
|
|
39 13F-3 0.00000 0.00000 0.00000 0.01712 0.00000
|
|
40 14F 0 -0.00945 0.00000 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 -0.44047 0.00000 0.42138
|
|
42 14F-1 0.00000 0.00000 0.00000 -0.44383 0.00000
|
|
43 14F+2 -0.09038 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 -0.09070 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 -0.00819 0.00000 0.00212
|
|
46 14F-3 0.00000 0.00000 0.00000 -0.00777 0.00000
|
|
47 2 H 1S -0.03472 0.00000 0.00000 0.00000 0.00000
|
|
48 2S 0.02970 0.00000 0.00000 0.00000 0.00000
|
|
49 3S -0.00233 0.00000 0.00000 0.00000 0.00000
|
|
50 4S -0.00093 0.00000 0.00000 0.00000 0.00000
|
|
51 5PX 0.00000 0.00000 -0.57866 0.00000 0.02896
|
|
52 5PY 0.00000 0.00000 0.00000 -0.57566 0.00000
|
|
53 5PZ -0.00726 0.00000 0.00000 0.00000 0.00000
|
|
54 6PX 0.00000 0.00000 0.39785 0.00000 -1.12079
|
|
55 6PY 0.00000 0.00000 0.00000 0.40345 0.00000
|
|
56 6PZ 0.03847 0.00000 0.00000 0.00000 0.00000
|
|
57 7PX 0.00000 0.00000 0.38856 0.00000 -0.24325
|
|
58 7PY 0.00000 0.00000 0.00000 0.38817 0.00000
|
|
59 7PZ -0.00213 0.00000 0.00000 0.00000 0.00000
|
|
60 8D 0 0.02654 0.00000 0.00000 0.00000 0.00000
|
|
61 8D+1 0.00000 0.00000 -0.68298 0.00000 -0.09117
|
|
62 8D-1 0.00000 0.00000 0.00000 -0.67748 0.00000
|
|
63 8D+2 0.09453 0.00000 0.00000 0.00000 0.00000
|
|
64 8D-2 0.00000 0.09462 0.00000 0.00000 0.00000
|
|
65 9D 0 0.00729 0.00000 0.00000 0.00000 0.00000
|
|
66 9D+1 0.00000 0.00000 0.26604 0.00000 -0.54093
|
|
67 9D-1 0.00000 0.00000 0.00000 0.26732 0.00000
|
|
68 9D+2 -0.09884 0.00000 0.00000 0.00000 0.00000
|
|
69 9D-2 0.00000 -0.09901 0.00000 0.00000 0.00000
|
|
66 67 68 69
|
|
V V V V
|
|
Eigenvalues -- 7.22713 7.35360 7.67817 12.78959
|
|
1 1 O 1S 0.00000 -0.33823 -0.30030 1.55918
|
|
2 2S 0.00000 -0.91034 -0.39764 5.70444
|
|
3 3S 0.00000 0.39563 0.74462 -2.51179
|
|
4 4S 0.00000 3.41517 0.44546 1.47569
|
|
5 5S 0.00000 0.66000 -0.17372 0.06955
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY -0.07569 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.50373 -0.19604 0.42148
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.20932 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 -1.55083 -0.22706 -3.21026
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.99343 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 -2.03004 -0.16864 0.48773
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY -0.01256 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 -0.11402 -0.11807 0.27385
|
|
18 10D 0 0.00000 -0.02143 1.21627 0.44462
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 1.23239 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 -0.01296 0.03017 0.00078
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 1.27318 -0.87648 0.80828
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 -1.15406 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.01135 -0.02039 -0.00153
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.56047 0.39607 -0.88789
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 -0.18488 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 -0.00932 0.00777 0.00082
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 -1.19948 0.00774 -0.65295
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 -0.19570 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 -0.02928 0.00118 -0.00017
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 -0.00427 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 -0.02434 0.19258 0.61983
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.42028 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.01525 -0.00007 0.00009
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00199 0.00000 0.00000 0.00000
|
|
47 2 H 1S 0.00000 -1.14636 0.53417 0.03040
|
|
48 2S 0.00000 -3.09466 -0.98368 -3.13575
|
|
49 3S 0.00000 -0.89369 0.20804 -0.55988
|
|
50 4S 0.00000 -0.04537 0.05349 -0.06627
|
|
51 5PX 0.00000 0.00000 0.00000 0.00000
|
|
52 5PY 0.02536 0.00000 0.00000 0.00000
|
|
53 5PZ 0.00000 -1.30773 -0.22278 -0.98098
|
|
54 6PX 0.00000 0.00000 0.00000 0.00000
|
|
55 6PY -1.11815 0.00000 0.00000 0.00000
|
|
56 6PZ 0.00000 -0.37087 -0.33043 -3.47563
|
|
57 7PX 0.00000 0.00000 0.00000 0.00000
|
|
58 7PY -0.24133 0.00000 0.00000 0.00000
|
|
59 7PZ 0.00000 -0.20109 0.27345 -0.78584
|
|
60 8D 0 0.00000 -0.17083 -0.58044 -1.26542
|
|
61 8D+1 0.00000 0.00000 0.00000 0.00000
|
|
62 8D-1 -0.09483 0.00000 0.00000 0.00000
|
|
63 8D+2 0.00000 -0.00419 0.00234 0.00013
|
|
64 8D-2 0.00000 0.00000 0.00000 0.00000
|
|
65 9D 0 0.00000 0.38787 0.18102 -1.09408
|
|
66 9D+1 0.00000 0.00000 0.00000 0.00000
|
|
67 9D-1 -0.53881 0.00000 0.00000 0.00000
|
|
68 9D+2 0.00000 0.00800 -0.00140 -0.00001
|
|
69 9D-2 0.00000 0.00000 0.00000 0.00000
|
|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 O 1S 1.00161
|
|
2 2S -0.12703 0.29394
|
|
3 3S 0.00913 0.08235 0.02519
|
|
4 4S -0.08254 0.21422 0.06092 0.17647
|
|
5 5S -0.00905 0.02385 0.00684 0.02227 0.00311
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ -0.01111 0.02906 0.00912 0.06398 0.01266
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ -0.00829 0.03146 0.01019 0.07555 0.01522
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ -0.00756 0.02007 0.00625 0.04174 0.00816
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00011 -0.00079 -0.00020 0.00084 0.00028
|
|
18 10D 0 -0.00021 0.00052 0.00011 -0.00121 -0.00034
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 -0.00001 -0.00031 -0.00009 -0.00020 -0.00002
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 -0.00180 0.00285 0.00070 -0.00106 -0.00052
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00003 -0.00047 -0.00014 -0.00029 -0.00002
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 -0.00014 0.00161 0.00048 0.00135 0.00017
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00064 -0.00154 -0.00043 -0.00105 -0.00011
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00032 -0.00052 -0.00013 0.00002 0.00005
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 -0.00005 0.00016 0.00005 0.00035 0.00007
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00028 -0.00074 -0.00021 -0.00035 -0.00001
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 -0.00010 0.00027 0.00008 0.00040 0.00007
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 2 H 1S -0.01056 0.02437 0.00628 -0.00770 -0.00415
|
|
48 2S 0.00093 -0.00585 -0.00259 -0.04542 -0.01039
|
|
49 3S 0.00949 -0.02673 -0.00779 -0.02903 -0.00447
|
|
50 4S 0.00055 -0.00119 -0.00033 -0.00086 -0.00009
|
|
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 5PZ -0.00180 0.00503 0.00137 0.00114 -0.00020
|
|
54 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 6PZ 0.00133 -0.00096 -0.00035 -0.00653 -0.00148
|
|
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 7PZ 0.00200 -0.00466 -0.00129 -0.00269 -0.00021
|
|
60 8D 0 -0.00024 0.00057 0.00014 -0.00059 -0.00020
|
|
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 8D+2 0.00002 -0.00004 -0.00001 -0.00009 -0.00002
|
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
47 2 H 1S -0.00021 0.00000 -0.00055 0.00000 0.00000
|
|
48 2S -0.00011 0.00000 -0.00081 0.00000 0.00000
|
|
49 3S 0.00011 0.00000 -0.00014 0.00000 0.00000
|
|
50 4S 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
51 5PX 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
52 5PY 0.00000 0.00000 0.00000 0.00000 0.00003
|
|
53 5PZ -0.00003 0.00000 -0.00006 0.00000 0.00000
|
|
54 6PX 0.00000 0.00000 0.00000 -0.00002 0.00000
|
|
55 6PY 0.00000 0.00000 0.00000 0.00000 0.00007
|
|
56 6PZ -0.00001 0.00000 -0.00011 0.00000 0.00000
|
|
57 7PX 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
58 7PY 0.00000 0.00000 0.00000 0.00000 0.00004
|
|
59 7PZ 0.00003 0.00000 0.00002 0.00000 0.00000
|
|
60 8D 0 -0.00001 0.00000 -0.00002 0.00000 0.00000
|
|
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 9D+1 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00002
|
|
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 37 38 39 40
|
|
36 13F+2 0.00000
|
|
37 13F-2 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00003
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00001
|
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00003 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
47 2 H 1S -0.00028 0.00000 0.00000 0.00000 -0.00031
|
|
48 2S -0.00048 0.00000 0.00000 0.00000 -0.00038
|
|
49 3S -0.00012 0.00000 0.00000 0.00000 -0.00002
|
|
50 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 5PX 0.00000 0.00000 0.00005 0.00000 0.00000
|
|
52 5PY 0.00000 0.00000 0.00000 0.00002 0.00000
|
|
53 5PZ -0.00003 0.00000 0.00000 0.00000 -0.00004
|
|
54 6PX 0.00000 0.00000 0.00013 0.00000 0.00000
|
|
55 6PY 0.00000 0.00000 0.00000 0.00007 0.00000
|
|
56 6PZ -0.00007 0.00000 0.00000 0.00000 -0.00005
|
|
57 7PX 0.00000 0.00000 0.00004 0.00000 0.00000
|
|
58 7PY 0.00000 0.00000 0.00000 0.00004 0.00000
|
|
59 7PZ 0.00001 0.00000 0.00000 0.00000 0.00002
|
|
60 8D 0 -0.00001 0.00000 0.00000 0.00000 -0.00001
|
|
61 8D+1 0.00000 0.00000 0.00002 0.00000 0.00000
|
|
62 8D-1 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 9D+1 0.00000 0.00000 0.00004 0.00000 0.00000
|
|
67 9D-1 0.00000 0.00000 0.00000 0.00002 0.00000
|
|
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 42 43 44 45
|
|
41 14F+1 0.00000
|
|
42 14F-1 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 -0.00001 0.00000 0.00000 0.00000 0.00002
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 2 H 1S 0.00000 0.00000 -0.00023 0.00000 0.00000
|
|
48 2S 0.00000 0.00000 -0.00041 0.00000 0.00000
|
|
49 3S 0.00000 0.00000 -0.00012 0.00000 0.00000
|
|
50 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 5PX -0.00002 0.00000 0.00000 0.00000 0.00005
|
|
52 5PY 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
53 5PZ 0.00000 0.00000 -0.00002 0.00000 0.00000
|
|
54 6PX -0.00005 0.00000 0.00000 0.00000 0.00012
|
|
55 6PY 0.00000 0.00002 0.00000 0.00000 0.00000
|
|
56 6PZ 0.00000 0.00000 -0.00006 0.00000 0.00000
|
|
57 7PX -0.00001 0.00000 0.00000 0.00000 0.00004
|
|
58 7PY 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
59 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 8D 0 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
61 8D+1 -0.00001 0.00000 0.00000 0.00000 0.00002
|
|
62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 9D+1 -0.00001 0.00000 0.00000 0.00000 0.00004
|
|
67 9D-1 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 47 48 49 50
|
|
46 14F-3 0.00001
|
|
47 2 H 1S 0.00000 0.03404
|
|
48 2S 0.00000 0.05126 0.08373
|
|
49 3S 0.00000 0.00977 0.01990 0.00692
|
|
50 4S 0.00000 -0.00011 0.00000 0.00010 0.00000
|
|
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 5PY 0.00003 0.00000 0.00000 0.00000 0.00000
|
|
53 5PZ 0.00000 0.00360 0.00504 0.00073 -0.00002
|
|
54 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 6PY 0.00008 0.00000 0.00000 0.00000 0.00000
|
|
56 6PZ 0.00000 0.00726 0.01188 0.00283 0.00000
|
|
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 7PY 0.00004 0.00000 0.00000 0.00000 0.00000
|
|
59 7PZ 0.00000 -0.00128 -0.00136 0.00009 0.00002
|
|
60 8D 0 0.00000 0.00132 0.00205 0.00042 0.00000
|
|
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 8D-1 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
63 8D+2 0.00000 0.00007 0.00012 0.00003 0.00000
|
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 9D 0 0.00000 0.00014 0.00022 0.00005 0.00000
|
|
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 9D-1 0.00002 0.00000 0.00000 0.00000 0.00000
|
|
68 9D+2 0.00000 0.00013 0.00024 0.00007 0.00000
|
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 52 53 54 55
|
|
51 5PX 0.00009
|
|
52 5PY 0.00000 0.00011
|
|
53 5PZ 0.00000 0.00000 0.00040
|
|
54 6PX 0.00024 0.00000 0.00000 0.00062
|
|
55 6PY 0.00000 0.00031 0.00000 0.00000 0.00085
|
|
56 6PZ 0.00000 0.00000 0.00071 0.00000 0.00000
|
|
57 7PX 0.00007 0.00000 0.00000 0.00019 0.00000
|
|
58 7PY 0.00000 0.00017 0.00000 0.00000 0.00047
|
|
59 7PZ 0.00000 0.00000 -0.00017 0.00000 0.00000
|
|
60 8D 0 0.00000 0.00000 0.00014 0.00000 0.00000
|
|
61 8D+1 0.00004 0.00000 0.00000 0.00011 0.00000
|
|
62 8D-1 0.00000 0.00005 0.00000 0.00000 0.00014
|
|
63 8D+2 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 9D 0 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
66 9D+1 0.00007 0.00000 0.00000 0.00018 0.00000
|
|
67 9D-1 0.00000 0.00008 0.00000 0.00000 0.00021
|
|
68 9D+2 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 57 58 59 60
|
|
56 6PZ 0.00169
|
|
57 7PX 0.00000 0.00006
|
|
58 7PY 0.00000 0.00000 0.00026
|
|
59 7PZ -0.00019 0.00000 0.00000 0.00010
|
|
60 8D 0 0.00029 0.00000 0.00000 -0.00004 0.00005
|
|
61 8D+1 0.00000 0.00003 0.00000 0.00000 0.00000
|
|
62 8D-1 0.00000 0.00000 0.00008 0.00000 0.00000
|
|
63 8D+2 0.00002 0.00000 0.00000 0.00000 0.00000
|
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 9D 0 0.00003 0.00000 0.00000 0.00000 0.00001
|
|
66 9D+1 0.00000 0.00006 0.00000 0.00000 0.00000
|
|
67 9D-1 0.00000 0.00000 0.00012 0.00000 0.00000
|
|
68 9D+2 0.00003 0.00000 0.00000 0.00000 0.00001
|
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 62 63 64 65
|
|
61 8D+1 0.00002
|
|
62 8D-1 0.00000 0.00002
|
|
63 8D+2 0.00000 0.00000 0.00000
|
|
64 8D-2 0.00000 0.00000 0.00000 0.00000
|
|
65 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 9D+1 0.00003 0.00000 0.00000 0.00000 0.00000
|
|
67 9D-1 0.00000 0.00003 0.00000 0.00000 0.00000
|
|
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 67 68 69
|
|
66 9D+1 0.00005
|
|
67 9D-1 0.00000 0.00005
|
|
68 9D+2 0.00000 0.00000 0.00000
|
|
69 9D-2 0.00000 0.00000 0.00000 0.00000
|
|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 O 1S 1.00161
|
|
2 2S -0.12703 0.29394
|
|
3 3S 0.00913 0.08235 0.02519
|
|
4 4S -0.08254 0.21422 0.06092 0.17647
|
|
5 5S -0.00905 0.02385 0.00684 0.02227 0.00311
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ -0.01111 0.02906 0.00912 0.06398 0.01266
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ -0.00829 0.03146 0.01019 0.07555 0.01522
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ -0.00756 0.02007 0.00625 0.04174 0.00816
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00011 -0.00079 -0.00020 0.00084 0.00028
|
|
18 10D 0 -0.00021 0.00052 0.00011 -0.00121 -0.00034
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 -0.00001 -0.00031 -0.00009 -0.00020 -0.00002
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 -0.00180 0.00285 0.00070 -0.00106 -0.00052
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00003 -0.00047 -0.00014 -0.00029 -0.00002
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 -0.00014 0.00161 0.00048 0.00135 0.00017
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00064 -0.00154 -0.00043 -0.00105 -0.00011
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00032 -0.00052 -0.00013 0.00002 0.00005
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 -0.00005 0.00016 0.00005 0.00035 0.00007
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00028 -0.00074 -0.00021 -0.00035 -0.00001
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 -0.00010 0.00027 0.00008 0.00040 0.00007
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 2 H 1S -0.01056 0.02437 0.00628 -0.00770 -0.00415
|
|
48 2S 0.00093 -0.00585 -0.00259 -0.04542 -0.01039
|
|
49 3S 0.00949 -0.02673 -0.00779 -0.02903 -0.00447
|
|
50 4S 0.00055 -0.00119 -0.00033 -0.00086 -0.00009
|
|
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 5PZ -0.00180 0.00503 0.00137 0.00114 -0.00020
|
|
54 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 6PZ 0.00133 -0.00096 -0.00035 -0.00653 -0.00148
|
|
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 7PZ 0.00200 -0.00466 -0.00129 -0.00269 -0.00021
|
|
60 8D 0 -0.00024 0.00057 0.00014 -0.00059 -0.00020
|
|
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 8D+2 0.00002 -0.00004 -0.00001 -0.00009 -0.00002
|
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 9D 0 0.00071 -0.00002 0.00002 -0.00012 -0.00003
|
|
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 9D+2 0.00008 -0.00022 -0.00006 -0.00028 -0.00005
|
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 6PX 0.00000
|
|
7 6PY 0.00000 0.13422
|
|
8 6PZ 0.00000 0.00000 0.09330
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.17032 0.00000 0.00000 0.21613
|
|
11 7PZ 0.00000 0.00000 0.11420 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.12369 0.00000 0.00000 0.15695
|
|
14 8PZ 0.00000 0.00000 0.05925 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.01197 0.00000 0.00000 0.01519
|
|
17 9PZ 0.00000 0.00000 0.00290 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 -0.00332 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 -0.00181 0.00000 0.00000 -0.00230
|
|
21 10D+2 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 -0.00632 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 -0.00457 0.00000 0.00000 -0.00580
|
|
26 11D+2 0.00000 0.00000 0.00008 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00052 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 -0.00203 0.00000 0.00000 -0.00258
|
|
31 12D+2 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00080 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00092 0.00000 0.00000 0.00117
|
|
36 13F+2 0.00000 0.00000 0.00051 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00086 0.00000 0.00000 0.00109
|
|
40 14F 0 0.00000 0.00000 0.00034 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00029 0.00000 0.00000 0.00037
|
|
43 14F+2 0.00000 0.00000 0.00044 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00096 0.00000 0.00000 0.00122
|
|
47 2 H 1S 0.00000 0.00000 -0.05140 0.00000 0.00000
|
|
48 2S 0.00000 0.00000 -0.08753 0.00000 0.00000
|
|
49 3S 0.00000 0.00000 -0.02278 0.00000 0.00000
|
|
50 4S 0.00000 0.00000 -0.00009 0.00000 0.00000
|
|
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 5PY 0.00000 0.00385 0.00000 0.00000 0.00489
|
|
53 5PZ 0.00000 0.00000 -0.00485 0.00000 0.00000
|
|
54 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 6PY 0.00000 0.01066 0.00000 0.00000 0.01353
|
|
56 6PZ 0.00000 0.00000 -0.01243 0.00000 0.00000
|
|
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 7PY 0.00000 0.00590 0.00000 0.00000 0.00749
|
|
59 7PZ 0.00000 0.00000 0.00105 0.00000 0.00000
|
|
60 8D 0 0.00000 0.00000 -0.00209 0.00000 0.00000
|
|
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 2 H 1S 0.00000 0.00000 -0.00023 0.00000 0.00000
|
|
48 2S 0.00000 0.00000 -0.00041 0.00000 0.00000
|
|
49 3S 0.00000 0.00000 -0.00012 0.00000 0.00000
|
|
50 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 5PY 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
53 5PZ 0.00000 0.00000 -0.00002 0.00000 0.00000
|
|
54 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 6PY 0.00000 0.00002 0.00000 0.00000 0.00000
|
|
56 6PZ 0.00000 0.00000 -0.00006 0.00000 0.00000
|
|
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 7PY 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
59 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 8D 0 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 9D-1 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 47 48 49 50
|
|
46 14F-3 0.00001
|
|
47 2 H 1S 0.00000 0.03404
|
|
48 2S 0.00000 0.05126 0.08373
|
|
49 3S 0.00000 0.00977 0.01990 0.00692
|
|
50 4S 0.00000 -0.00011 0.00000 0.00010 0.00000
|
|
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 5PY 0.00003 0.00000 0.00000 0.00000 0.00000
|
|
53 5PZ 0.00000 0.00360 0.00504 0.00073 -0.00002
|
|
54 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 6PY 0.00008 0.00000 0.00000 0.00000 0.00000
|
|
56 6PZ 0.00000 0.00726 0.01188 0.00283 0.00000
|
|
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 7PY 0.00004 0.00000 0.00000 0.00000 0.00000
|
|
59 7PZ 0.00000 -0.00128 -0.00136 0.00009 0.00002
|
|
60 8D 0 0.00000 0.00132 0.00205 0.00042 0.00000
|
|
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 8D-1 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
63 8D+2 0.00000 0.00007 0.00012 0.00003 0.00000
|
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 9D 0 0.00000 0.00014 0.00022 0.00005 0.00000
|
|
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 9D-1 0.00002 0.00000 0.00000 0.00000 0.00000
|
|
68 9D+2 0.00000 0.00013 0.00024 0.00007 0.00000
|
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 52 53 54 55
|
|
51 5PX 0.00000
|
|
52 5PY 0.00000 0.00011
|
|
53 5PZ 0.00000 0.00000 0.00040
|
|
54 6PX 0.00000 0.00000 0.00000 0.00000
|
|
55 6PY 0.00000 0.00031 0.00000 0.00000 0.00085
|
|
56 6PZ 0.00000 0.00000 0.00071 0.00000 0.00000
|
|
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 7PY 0.00000 0.00017 0.00000 0.00000 0.00047
|
|
59 7PZ 0.00000 0.00000 -0.00017 0.00000 0.00000
|
|
60 8D 0 0.00000 0.00000 0.00014 0.00000 0.00000
|
|
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 8D-1 0.00000 0.00005 0.00000 0.00000 0.00014
|
|
63 8D+2 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 9D 0 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 9D-1 0.00000 0.00008 0.00000 0.00000 0.00021
|
|
68 9D+2 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 57 58 59 60
|
|
56 6PZ 0.00169
|
|
57 7PX 0.00000 0.00000
|
|
58 7PY 0.00000 0.00000 0.00026
|
|
59 7PZ -0.00019 0.00000 0.00000 0.00010
|
|
60 8D 0 0.00029 0.00000 0.00000 -0.00004 0.00005
|
|
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 8D-1 0.00000 0.00000 0.00008 0.00000 0.00000
|
|
63 8D+2 0.00002 0.00000 0.00000 0.00000 0.00000
|
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 9D 0 0.00003 0.00000 0.00000 0.00000 0.00001
|
|
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 9D-1 0.00000 0.00000 0.00012 0.00000 0.00000
|
|
68 9D+2 0.00003 0.00000 0.00000 0.00000 0.00001
|
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 62 63 64 65
|
|
61 8D+1 0.00000
|
|
62 8D-1 0.00000 0.00002
|
|
63 8D+2 0.00000 0.00000 0.00000
|
|
64 8D-2 0.00000 0.00000 0.00000 0.00000
|
|
65 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 9D-1 0.00000 0.00003 0.00000 0.00000 0.00000
|
|
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 67 68 69
|
|
66 9D+1 0.00000
|
|
67 9D-1 0.00000 0.00005
|
|
68 9D+2 0.00000 0.00000 0.00000
|
|
69 9D-2 0.00000 0.00000 0.00000 0.00000
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 O 1S 2.00322
|
|
2 2S -0.02607 0.58788
|
|
3 3S 0.00967 0.12426 0.05038
|
|
4 4S -0.02440 0.35535 0.06376 0.35293
|
|
5 5S -0.00114 0.02230 0.00338 0.03488 0.00622
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 2 H 1S -0.00023 0.01025 0.00099 -0.00474 -0.00197
|
|
48 2S 0.00012 -0.00510 -0.00126 -0.05584 -0.01157
|
|
49 3S 0.00108 -0.02234 -0.00346 -0.03997 -0.00756
|
|
50 4S 0.00003 -0.00051 -0.00007 -0.00072 -0.00014
|
|
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 5PZ -0.00010 0.00283 0.00046 0.00043 -0.00002
|
|
54 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 6PZ 0.00034 -0.00114 -0.00030 -0.00661 -0.00055
|
|
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 7PZ 0.00026 -0.00397 -0.00064 -0.00305 -0.00017
|
|
60 8D 0 -0.00005 0.00033 0.00009 -0.00012 0.00000
|
|
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 9D 0 0.00017 -0.00002 0.00002 -0.00007 0.00000
|
|
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 6PX 0.14472
|
|
7 6PY 0.00000 0.26845
|
|
8 6PZ 0.00000 0.00000 0.18660
|
|
9 7PX 0.11196 0.00000 0.00000 0.24044
|
|
10 7PY 0.00000 0.20445 0.00000 0.00000 0.43225
|
|
11 7PZ 0.00000 0.00000 0.13708 0.00000 0.00000
|
|
12 8PX 0.02394 0.00000 0.00000 0.09829 0.00000
|
|
13 8PY 0.00000 0.05051 0.00000 0.00000 0.20417
|
|
14 8PZ 0.00000 0.00000 0.02420 0.00000 0.00000
|
|
15 9PX 0.00028 0.00000 0.00000 0.00156 0.00000
|
|
16 9PY 0.00000 0.00115 0.00000 0.00000 0.00631
|
|
17 9PZ 0.00000 0.00000 0.00028 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 2 H 1S 0.00000 0.00000 0.00969 0.00000 0.00000
|
|
48 2S 0.00000 0.00000 0.02159 0.00000 0.00000
|
|
49 3S 0.00000 0.00000 0.00175 0.00000 0.00000
|
|
50 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 5PX 0.00015 0.00000 0.00000 0.00082 0.00000
|
|
52 5PY 0.00000 0.00031 0.00000 0.00000 0.00169
|
|
53 5PZ 0.00000 0.00000 0.00198 0.00000 0.00000
|
|
54 6PX 0.00111 0.00000 0.00000 0.00461 0.00000
|
|
55 6PY 0.00000 0.00250 0.00000 0.00000 0.01024
|
|
56 6PZ 0.00000 0.00000 0.00372 0.00000 0.00000
|
|
57 7PX 0.00019 0.00000 0.00000 0.00100 0.00000
|
|
58 7PY 0.00000 0.00076 0.00000 0.00000 0.00392
|
|
59 7PZ 0.00000 0.00000 0.00005 0.00000 0.00000
|
|
60 8D 0 0.00000 0.00000 0.00118 0.00000 0.00000
|
|
61 8D+1 0.00027 0.00000 0.00000 0.00075 0.00000
|
|
62 8D-1 0.00000 0.00057 0.00000 0.00000 0.00154
|
|
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 9D 0 0.00000 0.00000 -0.00002 0.00000 0.00000
|
|
66 9D+1 0.00051 0.00000 0.00000 0.00187 0.00000
|
|
67 9D-1 0.00000 0.00097 0.00000 0.00000 0.00350
|
|
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 7PZ 0.27972
|
|
12 8PX 0.00000 0.09499
|
|
13 8PY 0.00000 0.00000 0.22796
|
|
14 8PZ 0.09431 0.00000 0.00000 0.07528
|
|
15 9PX 0.00000 0.00294 0.00000 0.00000 0.00024
|
|
16 9PY 0.00000 0.00000 0.01369 0.00000 0.00000
|
|
17 9PZ 0.00149 0.00000 0.00000 0.00228 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 2 H 1S 0.04868 0.00000 0.00000 0.02916 0.00000
|
|
48 2S 0.08747 0.00000 0.00000 0.07125 0.00000
|
|
49 3S 0.00859 0.00000 0.00000 0.01155 0.00000
|
|
50 4S 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
51 5PX 0.00000 0.00060 0.00000 0.00000 0.00001
|
|
52 5PY 0.00000 0.00000 0.00142 0.00000 0.00000
|
|
53 5PZ 0.00465 0.00000 0.00000 0.00032 0.00000
|
|
54 6PX 0.00000 0.00429 0.00000 0.00000 0.00012
|
|
55 6PY 0.00000 0.00000 0.01102 0.00000 0.00000
|
|
56 6PZ 0.00822 0.00000 0.00000 -0.00054 0.00000
|
|
57 7PX 0.00000 0.00160 0.00000 0.00000 0.00010
|
|
58 7PY 0.00000 0.00000 0.00727 0.00000 0.00000
|
|
59 7PZ 0.00028 0.00000 0.00000 0.00045 0.00000
|
|
60 8D 0 0.00092 0.00000 0.00000 -0.00020 0.00000
|
|
61 8D+1 0.00000 0.00023 0.00000 0.00000 0.00000
|
|
62 8D-1 0.00000 0.00000 0.00055 0.00000 0.00000
|
|
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 9D 0 -0.00013 0.00000 0.00000 -0.00012 0.00000
|
|
66 9D+1 0.00000 0.00129 0.00000 0.00000 0.00002
|
|
67 9D-1 0.00000 0.00000 0.00279 0.00000 0.00000
|
|
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
16 9PY 0.00214
|
|
17 9PZ 0.00000 0.00020
|
|
18 10D 0 0.00000 0.00000 0.00025
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00003
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00005
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 62 63 64 65
|
|
61 8D+1 0.00002
|
|
62 8D-1 0.00000 0.00005
|
|
63 8D+2 0.00000 0.00000 0.00000
|
|
64 8D-2 0.00000 0.00000 0.00000 0.00000
|
|
65 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 9D+1 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
67 9D-1 0.00000 0.00003 0.00000 0.00000 0.00000
|
|
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 67 68 69
|
|
66 9D+1 0.00005
|
|
67 9D-1 0.00000 0.00010
|
|
68 9D+2 0.00000 0.00000 0.00000
|
|
69 9D-2 0.00000 0.00000 0.00000 0.00000
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 O 1S 1.96291 0.98146 0.98146 0.00000
|
|
2 2S 1.04407 0.52203 0.52203 0.00000
|
|
3 3S 0.24729 0.12365 0.12365 0.00000
|
|
4 4S 0.67184 0.33592 0.33592 0.00000
|
|
5 5S 0.04364 0.02182 0.02182 0.00000
|
|
6 6PX 0.28313 0.28313 0.00000 0.28313
|
|
7 6PY 0.52968 0.26484 0.26484 0.00000
|
|
8 6PZ 0.38809 0.19405 0.19405 0.00000
|
|
9 7PX 0.46129 0.46129 0.00000 0.46129
|
|
10 7PY 0.86807 0.43404 0.43404 0.00000
|
|
11 7PZ 0.67130 0.33565 0.33565 0.00000
|
|
12 8PX 0.22816 0.22816 0.00000 0.22816
|
|
13 8PY 0.51938 0.25969 0.25969 0.00000
|
|
14 8PZ 0.30793 0.15397 0.15397 0.00000
|
|
15 9PX 0.00527 0.00527 0.00000 0.00527
|
|
16 9PY 0.02489 0.01244 0.01244 0.00000
|
|
17 9PZ 0.00762 0.00381 0.00381 0.00000
|
|
18 10D 0 0.00151 0.00075 0.00075 0.00000
|
|
19 10D+1 0.00009 0.00009 0.00000 0.00009
|
|
20 10D-1 0.00018 0.00009 0.00009 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00844 0.00422 0.00422 0.00000
|
|
24 11D+1 0.00050 0.00050 0.00000 0.00050
|
|
25 11D-1 0.00099 0.00050 0.00050 0.00000
|
|
26 11D+2 0.00001 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 -0.00035 -0.00017 -0.00017 0.00000
|
|
29 12D+1 0.00020 0.00020 0.00000 0.00020
|
|
30 12D-1 0.00044 0.00022 0.00022 0.00000
|
|
31 12D+2 0.00002 0.00001 0.00001 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00035 0.00018 0.00018 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00005 0.00003 0.00003 0.00000
|
|
36 13F+2 0.00001 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00004 0.00004 0.00000 0.00004
|
|
39 13F-3 0.00002 0.00001 0.00001 0.00000
|
|
40 14F 0 0.00035 0.00017 0.00017 0.00000
|
|
41 14F+1 -0.00002 -0.00002 0.00000 -0.00002
|
|
42 14F-1 0.00003 0.00001 0.00001 0.00000
|
|
43 14F+2 0.00001 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00004 0.00004 0.00000 0.00004
|
|
46 14F-3 0.00002 0.00001 0.00001 0.00000
|
|
47 2 H 1S 0.24506 0.12253 0.12253 0.00000
|
|
48 2S 0.38358 0.19179 0.19179 0.00000
|
|
49 3S 0.00293 0.00147 0.00147 0.00000
|
|
50 4S -0.00127 -0.00064 -0.00064 0.00000
|
|
51 5PX 0.00189 0.00189 0.00000 0.00189
|
|
52 5PY 0.00431 0.00215 0.00215 0.00000
|
|
53 5PZ 0.01246 0.00623 0.00623 0.00000
|
|
54 6PX 0.01124 0.01124 0.00000 0.01124
|
|
55 6PY 0.02759 0.01379 0.01379 0.00000
|
|
56 6PZ 0.00685 0.00343 0.00343 0.00000
|
|
57 7PX 0.00310 0.00310 0.00000 0.00310
|
|
58 7PY 0.01406 0.00703 0.00703 0.00000
|
|
59 7PZ -0.00676 -0.00338 -0.00338 0.00000
|
|
60 8D 0 0.00227 0.00113 0.00113 0.00000
|
|
61 8D+1 0.00131 0.00131 0.00000 0.00131
|
|
62 8D-1 0.00282 0.00141 0.00141 0.00000
|
|
63 8D+2 0.00000 0.00000 0.00000 0.00000
|
|
64 8D-2 0.00000 0.00000 0.00000 0.00000
|
|
65 9D 0 -0.00017 -0.00009 -0.00009 0.00000
|
|
66 9D+1 0.00376 0.00376 0.00000 0.00376
|
|
67 9D-1 0.00748 0.00374 0.00374 0.00000
|
|
68 9D+2 0.00000 0.00000 0.00000 0.00000
|
|
69 9D-2 0.00000 0.00000 0.00000 0.00000
|
|
Condensed to atoms (all electrons):
|
|
1 2
|
|
1 O 8.038529 0.238965
|
|
2 H 0.238965 0.483541
|
|
Atomic-Atomic Spin Densities.
|
|
1 2
|
|
1 O 0.958824 0.019878
|
|
2 H 0.019878 0.001421
|
|
Mulliken charges and spin densities:
|
|
1 2
|
|
1 O -0.277494 0.978702
|
|
2 H 0.277494 0.021298
|
|
Sum of Mulliken charges = 0.00000 1.00000
|
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
|
1 2
|
|
1 O 0.000000 1.000000
|
|
Electronic spatial extent (au): <R**2>= 15.4236
|
|
Charge= 0.0000 electrons
|
|
Dipole moment (field-independent basis, Debye):
|
|
X= 0.0000 Y= 0.0000 Z= -1.7663 Tot= 1.7663
|
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -5.4370 YY= -6.7263 ZZ= -4.5139
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= 0.1221 YY= -1.1672 ZZ= 1.0452
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
|
XXX= 0.0000 YYY= 0.0000 ZZZ= -2.0780 XYY= 0.0000
|
|
XXY= 0.0000 XXZ= -0.1639 XZZ= 0.0000 YZZ= 0.0000
|
|
YYZ= -0.2297 XYZ= 0.0000
|
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
|
XXXX= -3.8226 YYYY= -5.8245 ZZZZ= -5.3496 XXXY= 0.0000
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -1.6082 XXZZ= -1.7860 YYZZ= -2.1438
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
|
N-N= 4.336925730687D+00 E-N=-1.879402954887D+02 KE= 7.533339705903D+01
|
|
Symmetry A1 KE= 6.815789903626D+01
|
|
Symmetry A2 KE= 3.342716029025D-36
|
|
Symmetry B1 KE= 2.493750081862D+00
|
|
Symmetry B2 KE= 4.681747940909D+00
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 O -20.639554 29.203811
|
|
2 O -1.377519 2.784153
|
|
3 O -0.679854 2.090985
|
|
4 O -0.646776 2.340874
|
|
5 O -0.556688 2.493750
|
|
6 V 0.029716 0.089426
|
|
7 V 0.136539 0.299782
|
|
8 V 0.153245 0.245199
|
|
9 V 0.162511 0.280083
|
|
10 V 0.183232 0.391980
|
|
11 V 0.261810 0.408784
|
|
12 V 0.268249 0.335450
|
|
13 V 0.274446 0.346604
|
|
14 V 0.425697 1.049118
|
|
15 V 0.627399 0.890300
|
|
16 V 0.637749 0.715605
|
|
17 V 0.646133 0.803393
|
|
18 V 0.713847 0.831545
|
|
19 V 0.727148 0.832731
|
|
20 V 0.855718 1.404903
|
|
21 V 0.873275 1.098617
|
|
22 V 0.882178 1.427748
|
|
23 V 0.928452 1.635605
|
|
24 V 0.936840 0.983536
|
|
25 V 0.937798 1.015916
|
|
26 V 0.980896 1.506780
|
|
27 V 0.998140 1.788952
|
|
28 V 1.007401 1.585275
|
|
29 V 1.492447 1.814268
|
|
30 V 1.510158 1.817560
|
|
31 V 1.698317 2.604425
|
|
32 V 2.021532 3.172874
|
|
33 V 2.042973 2.154481
|
|
34 V 2.042983 2.154455
|
|
35 V 2.098775 2.683155
|
|
36 V 2.100192 2.682506
|
|
37 V 2.251299 2.652537
|
|
38 V 2.286225 2.652196
|
|
39 V 2.317811 2.483069
|
|
40 V 2.318998 2.473006
|
|
41 V 2.452567 3.365556
|
|
42 V 2.481420 3.472395
|
|
43 V 2.728735 3.170122
|
|
44 V 2.765183 3.168069
|
|
45 V 3.566913 4.639006
|
|
46 V 4.019427 4.359773
|
|
47 V 4.023484 4.359824
|
|
48 V 4.023632 8.158649
|
|
49 V 4.076481 8.120058
|
|
50 V 4.295186 5.012937
|
|
51 V 4.307126 5.032337
|
|
52 V 4.629285 7.755169
|
|
53 V 5.093975 6.761099
|
|
54 V 5.237730 6.825445
|
|
55 V 5.275487 6.847399
|
|
56 V 6.138246 9.084130
|
|
57 V 6.433840 7.405502
|
|
58 V 6.433864 7.405696
|
|
59 V 6.592919 7.618521
|
|
60 V 6.594063 7.626704
|
|
61 V 6.969010 9.553338
|
|
62 V 6.970009 9.552796
|
|
63 V 7.122040 8.202168
|
|
64 V 7.163893 8.201778
|
|
65 V 7.170594 9.781650
|
|
66 V 7.227126 9.782524
|
|
67 V 7.353604 10.194651
|
|
68 V 7.678172 11.455454
|
|
69 V 12.789593 32.522293
|
|
Total kinetic energy from orbitals= 7.782714714089D+01
|
|
Isotropic Fermi Contact Couplings
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
|
1 O(17) 0.00000 0.00000 0.00000 0.00000
|
|
2 H(1) 0.00000 0.00000 0.00000 0.00000
|
|
--------------------------------------------------------
|
|
Center ---- Spin Dipole Couplings ----
|
|
3XX-RR 3YY-RR 3ZZ-RR
|
|
--------------------------------------------------------
|
|
1 Atom 3.805544 -1.908783 -1.896761
|
|
2 Atom -0.029322 -0.118373 0.147695
|
|
--------------------------------------------------------
|
|
XY XZ YZ
|
|
--------------------------------------------------------
|
|
1 Atom 0.000000 0.000000 0.000000
|
|
2 Atom 0.000000 0.000000 0.000000
|
|
--------------------------------------------------------
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
Anisotropic Spin Dipole Couplings in Principal Axis System
|
|
---------------------------------------------------------------------------------
|
|
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
|
|
|
|
Baa -1.9088 138.118 49.284 46.071 0.0000 1.0000 0.0000
|
|
1 O(17) Bbb -1.8968 137.248 48.974 45.781 0.0000 0.0000 1.0000
|
|
Bcc 3.8055 -275.366 -98.258 -91.852 1.0000 0.0000 0.0000
|
|
|
|
Baa -0.1184 -63.158 -22.536 -21.067 0.0000 1.0000 0.0000
|
|
2 H(1) Bbb -0.0293 -15.645 -5.582 -5.219 1.0000 0.0000 0.0000
|
|
Bcc 0.1477 78.803 28.119 26.286 0.0000 0.0000 1.0000
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
|
|
No NMR shielding tensors so no spin-rotation constants.
|
|
Leave Link 601 at Fri Apr 5 09:05:41 2019, MaxMem= 13421772800 cpu: 8.5
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
|
1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVTZ\H1O1(2)\LOOS\05-Apr-2
|
|
019\0\\#p ROCCSD(T) aug-cc-pVTZ pop=full gfprint\\G2\\0,2\O\H,1,0.9761
|
|
3331\\Version=ES64L-G09RevD.01\HF=-75.4163822\MP2=-75.6266654\MP3=-75.
|
|
6381437\PUHF=-75.4163822\PMP2-0=-75.6266654\MP4SDQ=-75.639328\CCSD=-75
|
|
.6395699\CCSD(T)=-75.6455469\RMSD=8.192e-10\PG=C*V [C*(H1O1)]\\@
|
|
|
|
|
|
In the race for quality, there is no finish line.
|
|
-- David T. Kearns
|
|
Job cpu time: 0 days 0 hours 57 minutes 57.7 seconds.
|
|
File lengths (MBytes): RWF= 99 Int= 0 D2E= 0 Chk= 2 Scr= 1
|
|
Normal termination of Gaussian 09 at Fri Apr 5 09:05:41 2019.
|